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

• ChemBase编号: 719988
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1N(C)CCCCC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C18H26N4O/c1-13-8-9-14-15(11-13)20-17(19-14)12-22(3)18(23)16-7-5-4-6-10-21(16)2/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,19,20)
• InChIKey: GPFNBRICWMRYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]azepane-2-carboxamide
• 别名: N,1-dimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.739826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38802022
• LogD (pH = 7.4): 1.5643193
• Log P: 2.4127724
• 摩尔折射率: 92.0679 cm^3
• 极化性: 36.84403 Å^3
• 极化表面积: 52.23 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: 2.5
• LOG S: -3.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3