N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 388705
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H26N4O2/c1-20-10-6-4-5-7-15(20)17(23)19-12-13-8-9-14-16(11-13)22(3)18(24)21(14)2/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,19,23)
• InChIKey: SADNTIFYYGOJDK-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)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.213042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0480211
• LogD (pH = 7.4): 0.72606677
• Log P: 1.5784128
• 摩尔折射率: 94.0611 cm^3
• 极化性: 36.020008 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.7
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 3