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

• ChemBase编号: 404589
• 分子式: C26H28N2O7
• 平均质量: 480.50972
• 单一同位素质量: 480.18965125
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1oc(cc1)OC)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C26H28N2O7/c1-32-23-11-10-20(35-23)25(30)27-13-12-19-24(26(31)33-2)21(17-22(29)28(19)15-14-27)34-16-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3
• InChIKey: IDFHYJQNLRRWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methoxyfuran-2-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-(5-methoxyfuran-2-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(5-methoxy-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0516152
• LogD (pH = 7.4): 2.0516152
• Log P: 2.0516152
• 摩尔折射率: 129.3575 cm^3
• 极化性: 48.651978 Å^3
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.38
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7