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

• ChemBase编号: 324411
• 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)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O4S/c1-29-23(28)22-19-6-9-25(16-17-4-2-8-24-15-17)10-11-26(19)21(27)14-20(22)30-12-7-18-5-3-13-31-18/h2-5,8,13-15H,6-7,9-12,16H2,1H3
• InChIKey: GWQUBVJWWMGLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(pyridin-3-ylmethyl)-9-[2-(thiophen-2-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-2-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-(2-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): 0.26653188
• LogD (pH = 7.4): 1.747317
• Log P: 1.9537935
• 摩尔折射率: 121.1634 cm^3
• 极化性: 45.651436 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: -3.15
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7