1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 734985
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H24N2O2/c1-13-14-8-5-6-10-16(14)22-17(13)12-19-18(21)15-9-4-3-7-11-20(15)2/h5-6,8,10,15H,3-4,7,9,11-12H2,1-2H3,(H,19,21)
• InChIKey: BGAYQRFLCRYXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.656151
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6039989
• LogD (pH = 7.4): 2.3410997
• Log P: 2.9087963
• 摩尔折射率: 87.6523 cm^3
• 极化性: 35.06117 Å^3
• 极化表面积: 45.48 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: 2.95
• LOG S: -3.91
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3