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

• ChemBase编号: 501107
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-34-22-14-23(32)31-12-11-30(17-19-15-28-29-25(19)18-6-3-2-4-7-18)10-9-21(31)24(22)26(33)27-16-20-8-5-13-35-20/h2-8,13-15H,9-12,16-17H2,1H3,(H,27,33)(H,28,29)
• InChIKey: ABHFIRWITBSHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.99

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.399289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5996516
• LogD (pH = 7.4): 1.0431906
• Log P: 1.4049357
• 摩尔折射率: 134.3573 cm^3
• 极化性: 51.172184 Å^3
• 极化表面积: 103.7 Å^2