N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-[(4-oxo-4H-chromen-3-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 790162
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(=O)c3c(oc1)cccc3)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C26H25N3O6/c1-33-22-13-23(30)29-11-10-28(15-17-16-35-21-7-3-2-6-19(21)25(17)31)9-8-20(29)24(22)26(32)27-14-18-5-4-12-34-18/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,27,32)
• InChIKey: GOTCRTLUKGWCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-[(4-oxo-4H-chromen-3-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-[(4-oxochromen-3-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-9-methoxy-7-oxo-3-[(4-oxo-4H-chromen-3-yl)methyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.268766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4725224E-4
• LogD (pH = 7.4): 0.62770385
• Log P: 0.6460399
• 摩尔折射率: 130.4517 cm^3
• 极化性: 48.743797 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 5