3-[(2-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: 471174
• 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(Cc1c(OCC)cccc1)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCCCn1cncc1)OC
• InChI: InChI=1S/C26H33N5O4/c1-3-35-22-8-5-4-7-20(22)18-29-13-9-21-25(23(34-2)17-24(32)31(21)16-15-29)26(33)28-10-6-12-30-14-11-27-19-30/h4-5,7-8,11,14,17,19H,3,6,9-10,12-13,15-16,18H2,1-2H3,(H,28,33)
• InChIKey: BCPFHJAKYADLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-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-[(2-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-(2-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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.46
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.6550375
• LogD (pH = 7.4): 0.215477
• Log P: 0.44897965
• 摩尔折射率: 136.9199 cm^3
• 极化性: 51.42268 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
• Acid pKa: 15.033063
• 质子受体: 6