methyl 3-(2-methoxy-2-phenylacetyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 545566
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(c1ccccc1)OC)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C27H29N3O6/c1-34-25(19-8-4-3-5-9-19)26(32)29-14-11-21-24(27(33)35-2)22(18-23(31)30(21)16-15-29)36-17-12-20-10-6-7-13-28-20/h3-10,13,18,25H,11-12,14-17H2,1-2H3
• InChIKey: KJTOEMARTXLTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxy-2-phenylacetyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methoxy-2-phenylacetyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[methoxy(phenyl)acetyl]-7-oxo-9-[2-(2-pyridinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.38

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.14751
• LogD (pH = 7.4): 1.332455
• Log P: 1.3354646
• 摩尔折射率: 134.0552 cm^3
• 极化性: 51.066082 Å^3
• 极化表面积: 98.27 Å^2