methyl 3-(furan-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: 355335
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1occc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C25H26N2O6/c1-31-25(30)23-19-11-12-26(24(29)20-10-6-16-32-20)13-14-27(19)22(28)17-21(23)33-15-5-9-18-7-3-2-4-8-18/h2-4,6-8,10,16-17H,5,9,11-15H2,1H3
• InChIKey: IKRUOJOLXATQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-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-(furan-2-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1199956
• LogD (pH = 7.4): 2.1199956
• Log P: 2.1199956
• 摩尔折射率: 123.641 cm^3
• 极化性: 46.106964 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: 2.65
• LOG S: -5.21
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7