methyl 3-(2-hydroxyethyl)-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: 566426
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCO)OCCc1cscc1)C(=O)OC
• Canonical SMILES: OCCN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1cscc1
• InChI: InChI=1S/C19H24N2O5S/c1-25-19(24)18-15-2-5-20(8-9-22)6-7-21(15)17(23)12-16(18)26-10-3-14-4-11-27-13-14/h4,11-13,22H,2-3,5-10H2,1H3
• InChIKey: BMSRSQGTNSUUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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

• Acid pKa: 15.593154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8804028
• LogD (pH = 7.4): 0.48025382
• Log P: 0.6244514
• 摩尔折射率: 105.1055 cm^3
• 极化性: 39.463657 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.69
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 7