N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 331520
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H21N3O2/c1-4-5-13-6-7-15-14(10-13)12(2)17(23-15)18(22)21(3)11-16-19-8-9-20-16/h6-10H,4-5,11H2,1-3H3,(H,19,20)
• InChIKey: ULBAKBVHPWFDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 89.8272 cm^3
• 极化性: 34.845448 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.607072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3152764
• LogD (pH = 7.4): 2.920806
• Log P: 2.9455125

Provided by Chembridge

• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.22