N-(3-carbamoyl-4-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 565528
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)N)OC
• InChI: InChI=1S/C17H24N4O5/c1-25-11-15(22)20-6-3-7-21(9-8-20)17(24)19-12-4-5-14(26-2)13(10-12)16(18)23/h4-5,10H,3,6-9,11H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: QXALKNKHRAHUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-methoxyphenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0224162
• LogD (pH = 7.4): -1.0224159
• Log P: -1.0224161
• 摩尔折射率: 96.5728 cm^3
• 极化性: 35.872086 Å^3
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.63
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 5