methyl 3-[(4-methylphenyl)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: 327608
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H26N2O4S/c1-17-3-5-18(6-4-17)14-25-9-7-20-23(24(28)29-2)21(13-22(27)26(20)11-10-25)30-15-19-8-12-31-16-19/h3-6,8,12-13,16H,7,9-11,14-15H2,1-2H3
• InChIKey: RTAQZLKSEISJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.006221
• LogD (pH = 7.4): 2.732316
• Log P: 3.2637868
• 摩尔折射率: 123.712 cm^3
• 极化性: 46.531563 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.13
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6