methyl 3-[(3-methoxyphenyl)methyl]-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: 455951
• 分子式: C25H28N2O5S
• 平均质量: 468.56522
• 单一同位素质量: 468.17189301
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OC)ccc1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H28N2O5S/c1-30-20-5-3-4-19(14-20)16-26-9-6-21-24(25(29)31-2)22(15-23(28)27(21)11-10-26)32-12-7-18-8-13-33-17-18/h3-5,8,13-15,17H,6-7,9-12,16H2,1-2H3
• InChIKey: PLAOMZAOAQRMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-(3-methoxybenzyl)-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): 0.9253348
• LogD (pH = 7.4): 2.5474463
• Log P: 2.8813553
• 摩尔折射率: 129.889 cm^3
• 极化性: 49.060658 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.81
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7