3-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 530728
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C19H23N3O2/c1-4-5-15-6-7-17-16(12-15)13(2)18(24-17)19(23)21-9-11-22-10-8-20-14(22)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,21,23)
• InChIKey: QCFFYAQSPJOBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: 3-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0638685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0609603
• LogD (pH = 7.4): 2.8312862
• Log P: 3.0726585
• 摩尔折射率: 94.4173 cm^3
• 极化性: 36.61164 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.89
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4