methyl 3-(2,5-dimethylfuran-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 392438
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(oc(c1)C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C27H30N2O6/c1-18-16-21(19(2)35-18)26(31)28-12-11-22-25(27(32)33-3)23(17-24(30)29(22)14-13-28)34-15-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17H,7,10-15H2,1-3H3
• InChIKey: MAFZYBCFDFNMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,5-dimethylfuran-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,5-dimethylfuran-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,5-dimethyl-3-furoyl)-7-oxo-9-(3-phenylpropoxy)-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): 2.599117
• LogD (pH = 7.4): 2.599117
• Log P: 2.599117
• 摩尔折射率: 134.0629 cm^3
• 极化性: 49.62561 Å^3
• 极化表面积: 89.29 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: 0
• Log P: 3.65
• LOG S: -5.86
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7