3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID
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/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
InChI Key
InChIKey=ZKEZEXYKYHYIMQ-UHFFFAOYSA-N
IUPAC Name
3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid
Traditional IUPAC Name
3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILES
OC(=O)C1=CC=C2C(=C1)N(CC(=O)N1CCOCC1)C(=C2C1CCCCC1)C1=CC=CC=C1
Độ hòa tan
1.33e-03 g/l
logP
4.54
logS
-5.5
pKa (strongest acidic)
3.9
pKa (Strongest Basic)
-4
PSA
71.77 Å2
Refractivity
127.28 m3·mol-1
Polarizability
49.78 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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