methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 823202
• 分子式: C24H27N3O6S
• 平均质量: 485.55268
• 单一同位素质量: 485.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(onc1C)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H27N3O6S/c1-15-18(16(2)33-25-15)13-21(28)26-8-6-19-23(24(30)31-3)20(14-22(29)27(19)10-9-26)32-11-7-17-5-4-12-34-17/h4-5,12,14H,6-11,13H2,1-3H3
• InChIKey: OQZAAPIVXIDPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-oxo-9-[2-(2-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): 1.2036563
• LogD (pH = 7.4): 1.2037033
• Log P: 1.2037039
• 摩尔折射率: 128.884 cm^3
• 极化性: 47.68937 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.76
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7