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

• ChemBase编号: 332188
• 分子式: C26H28N2O5S
• 平均质量: 480.57592
• 单一同位素质量: 480.17189301
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCC2)cc1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H28N2O5S/c1-31-26(30)25-21-4-8-27(16-19-2-3-22-20(14-19)6-12-32-22)9-10-28(21)24(29)15-23(25)33-11-5-18-7-13-34-17-18/h2-3,7,13-15,17H,4-6,8-12,16H2,1H3
• InChIKey: IRYVOCUQYFURJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-7-oxo-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 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-7-oxo-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): 0.9111825
• LogD (pH = 7.4): 2.5562408
• Log P: 2.9212437
• 摩尔折射率: 133.1986 cm^3
• 极化性: 50.098648 Å^3
• 极化表面积: 68.31 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: 4.04
• LOG S: -4.35
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7