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

• ChemBase编号: 343656
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cnccc1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O4S/c1-29-23(28)22-19-4-8-25(15-18-3-2-7-24-14-18)9-10-26(19)21(27)13-20(22)30-11-5-17-6-12-31-16-17/h2-3,6-7,12-14,16H,4-5,8-11,15H2,1H3
• InChIKey: IRZFVJLVWIMDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(pyridin-3-ylmethyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(pyridin-3-ylmethyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(3-pyridinylmethyl)-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13409247
• LogD (pH = 7.4): 1.6148775
• Log P: 1.821354
• 摩尔折射率: 121.2689 cm^3
• 极化性: 45.648327 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.12
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7