methyl 3-[(3,5-dimethoxyphenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 354293
• 分子式: C25H28N2O6S
• 平均质量: 484.56462
• 单一同位素质量: 484.16680763
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)OC)OC)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C25H28N2O6S/c1-30-19-10-18(11-20(12-19)31-2)14-26-6-4-21-24(25(29)32-3)22(13-23(28)27(21)8-7-26)33-15-17-5-9-34-16-17/h5,9-13,16H,4,6-8,14-15H2,1-3H3
• InChIKey: INQCRKNWKDRLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,5-dimethoxyphenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,5-dimethoxyphenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,5-dimethoxybenzyl)-7-oxo-9-(3-thienylmethoxy)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7347732
• LogD (pH = 7.4): 2.2232761
• Log P: 2.4350228
• 摩尔折射率: 131.5972 cm^3
• 极化性: 49.837215 Å^3
• 极化表面积: 77.54 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: 0
• Log P: 3.66
• LOG S: -3.37
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6