N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 317872
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N1CCN(C(=O)COC)CCC1)c2)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H25N5O4/c1-20-14-6-5-13(11-15(14)21(2)18(20)26)19-17(25)23-8-4-7-22(9-10-23)16(24)12-27-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,25)
• InChIKey: GBWQRJUVNFZHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.236076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45322278
• LogD (pH = 7.4): -0.45322338
• Log P: -0.45322278
• 摩尔折射率: 101.1998 cm^3
• 极化性: 37.605064 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3