methyl 9-(cyclopentyloxy)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 360974
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCCO)ccc1)OC1CCCC1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC1CCCC1
• InChI: InChI=1S/C25H32N2O6/c1-31-25(30)24-21-9-10-26(17-18-5-4-8-20(15-18)32-14-13-28)11-12-27(21)23(29)16-22(24)33-19-6-2-3-7-19/h4-5,8,15-16,19,28H,2-3,6-7,9-14,17H2,1H3
• InChIKey: AXDJOMCYTNPMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[3-(2-hydroxyethoxy)benzyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20000565
• LogD (pH = 7.4): 1.4204943
• Log P: 1.7523788
• 摩尔折射率: 126.1211 cm^3
• 极化性: 48.159424 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.02
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 8