({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL E
Thuốc Gốc
Small Molecule
CTHH: C25H28N2O6
PTK: 452.4996
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H28N2O6
Phân tử khối
452.4996
Monoisotopic mass
452.194736638
InChI
InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChI Key
InChIKey=QUQQVMVIWCUYFV-KRWDZBQOSA-N
IUPAC Name
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate
Traditional IUPAC Name
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate
SMILES
[H][C@](CC)(C1=CC=CC(NC(=O)CNC(=O)OC(C)(C)C)=C1)C1=C(O)C2=CC=CC=C2OC1=O
Độ hòa tan
4.64e-03 g/l
logP
3.54
logS
-5
pKa (strongest acidic)
6.26
pKa (Strongest Basic)
-6.6
PSA
113.96 Å2
Refractivity
124.74 m3·mol-1
Polarizability
48.24 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
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