methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-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: 839945
• 分子式: C22H23N3O6S
• 平均质量: 457.49952
• 单一同位素质量: 457.13075647
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C22H23N3O6S/c1-14-11-16(23-31-14)21(27)24-6-3-17-20(22(28)29-2)18(12-19(26)25(17)8-7-24)30-9-4-15-5-10-32-13-15/h5,10-13H,3-4,6-9H2,1-2H3
• InChIKey: RIBCKNKRWLANSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-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-(5-methyl-1,2-oxazole-3-carbonyl)-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-[(5-methyl-3-isoxazolyl)carbonyl]-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): 1.3455791
• LogD (pH = 7.4): 1.3455793
• Log P: 1.3455793
• 摩尔折射率: 119.9746 cm^3
• 极化性: 43.915665 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -4.52
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6