methyl 3-(2-ethylbutyl)-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: 367945
• 分子式: C23H32N2O4S
• 平均质量: 432.57618
• 单一同位素质量: 432.20827851
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CC)CC)OCCc1cscc1)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1cscc1)CC
• InChI: InChI=1S/C23H32N2O4S/c1-4-17(5-2)15-24-9-6-19-22(23(27)28-3)20(14-21(26)25(19)11-10-24)29-12-7-18-8-13-30-16-18/h8,13-14,16-17H,4-7,9-12,15H2,1-3H3
• InChIKey: HIGCRAIVXCVMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-ethylbutyl)-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-ethylbutyl)-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-ethylbutyl)-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): 0.62481654
• LogD (pH = 7.4): 2.3854618
• Log P: 3.447994
• 摩尔折射率: 121.7594 cm^3
• 极化性: 46.152477 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.09
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7