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

• ChemBase编号: 480146
• 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)N(Cc1n(ccn1)C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C19H23N3O2/c1-5-6-14-7-8-16-15(11-14)13(2)18(24-16)19(23)22(4)12-17-20-9-10-21(17)3/h7-11H,5-6,12H2,1-4H3
• InChIKey: DKZNXIJUVHKJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.620479
• LogD (pH = 7.4): 3.1515186
• Log P: 3.1691885
• 摩尔折射率: 94.7239 cm^3
• 极化性: 36.60677 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3