7-chloro-N,3,5-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 432316
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C17H18ClN3O2/c1-10-7-12-11(2)15(23-16(12)13(18)8-10)17(22)21(4)9-14-19-5-6-20(14)3/h5-8H,9H2,1-4H3
• InChIKey: MMFWTTYZNANXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N,3,5-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N,3,5-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N,3,5-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3353865
• LogD (pH = 7.4): 2.866426
• Log P: 2.884096
• 摩尔折射率: 90.3267 cm^3
• 极化性: 34.82545 Å^3
• 极化表面积: 51.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.1
• 极化表面积: 51.27 Å^2