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

• ChemBase编号: 441182
• 分子式: C24H31N3O6
• 平均质量: 457.51944
• 单一同位素质量: 457.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(onc1C)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C24H31N3O6/c1-15-18(16(2)33-25-15)8-9-21(28)26-11-10-19-23(24(30)31-3)20(32-17-6-4-5-7-17)14-22(29)27(19)13-12-26/h14,17H,4-13H2,1-3H3
• InChIKey: KQIKODNRTPVXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-7-oxo-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): 1.0769047
• LogD (pH = 7.4): 1.0769581
• Log P: 1.0769587
• 摩尔折射率: 123.5303 cm^3
• 极化性: 46.124905 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: 1.05
• LOG S: -3.49
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6