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

• ChemBase编号: 698456
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C(CCn1nccc1)C)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(CCn1cccn1)C
• InChI: InChI=1S/C23H29N5O4/c1-17(6-11-27-9-4-8-25-27)26-10-7-19-22(23(30)24-16-18-5-3-14-32-18)20(31-2)15-21(29)28(19)13-12-26/h3-5,8-9,14-15,17H,6-7,10-13,16H2,1-2H3,(H,24,30)
• InChIKey: BOTDTDJRPICBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.090085
• LogD (pH = 7.4): -0.3977097
• Log P: 0.04931864
• 摩尔折射率: 133.5697 cm^3
• 极化性: 45.709995 Å^3
• 极化表面积: 92.84 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.35
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 7