methyl 3-[(2-methylphenyl)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: 403822
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(C)cccc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C25H28N2O4S/c1-18-5-3-4-6-20(18)16-26-10-7-21-24(25(29)30-2)22(15-23(28)27(21)12-11-26)31-13-8-19-9-14-32-17-19/h3-6,9,14-15,17H,7-8,10-13,16H2,1-2H3
• InChIKey: XILJULWMUACQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methylphenyl)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-[(2-methylphenyl)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-(2-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0603126
• LogD (pH = 7.4): 2.827134
• Log P: 3.5524478
• 摩尔折射率: 128.467 cm^3
• 极化性: 48.292816 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.62
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7