N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
Thuốc Gốc
Small Molecule
CTHH: C27H30N2O4
PTK: 446.5381
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
446.5381
Monoisotopic mass
446.220557458
InChI
InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
InChI Key
InChIKey=LNQWELVSNCYKDU-UHFFFAOYSA-N
IUPAC Name
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid
Traditional IUPAC Name
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid
SMILES
CC(C)(NC(=O)C1=CC=C2C(=C1)N1CCOC3=C(C=CC=C3)C1=C2C1CCCCC1)C(O)=O
Độ hòa tan
9.43e-04 g/l
logP
5.2
logS
-5.7
pKa (strongest acidic)
3.79
pKa (Strongest Basic)
-1.2
PSA
80.56 Å2
Refractivity
127.01 m3·mol-1
Polarizability
49.9 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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