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

• ChemBase编号: 349608
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C21H27N3O2/c1-6-7-16-8-9-18-17(12-16)15(4)20(26-18)21(25)24(14(2)3)13-19-22-10-11-23(19)5/h8-12,14H,6-7,13H2,1-5H3
• InChIKey: UKHPTBFYRITCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-isopropyl-3-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-isopropyl-3-methyl-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): 3.3941464
• LogD (pH = 7.4): 3.9249222
• Log P: 3.9425714
• 摩尔折射率: 103.8913 cm^3
• 极化性: 40.29385 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 4.09
• LOG S: -5.13
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3