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

• ChemBase编号: 631702
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OCC)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCCCn1cncc1)OC
• InChI: InChI=1S/C26H33N5O4/c1-3-35-21-7-5-20(6-8-21)18-29-13-9-22-25(23(34-2)17-24(32)31(22)16-15-29)26(33)28-10-4-12-30-14-11-27-19-30/h5-8,11,14,17,19H,3-4,9-10,12-13,15-16,18H2,1-2H3,(H,28,33)
• InChIKey: SVIKGNFHSXHMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethoxyphenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-ethoxyphenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-ethoxybenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-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: 15.17591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8189231
• LogD (pH = 7.4): 0.15429123
• Log P: 0.44897965
• 摩尔折射率: 136.9199 cm^3
• 极化性: 51.42244 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.34
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7