2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 765422
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: n1(c(cc(n1)C)CNC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)C
• Canonical SMILES: O=C(Cc1coc2c1cc(Cl)c(c2)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H18ClN3O2/c1-10-4-16-14(7-15(10)18)12(9-23-16)6-17(22)19-8-13-5-11(2)20-21(13)3/h4-5,7,9H,6,8H2,1-3H3,(H,19,22)
• InChIKey: FKHGFGHLHHXOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.364161
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5071735
• LogD (pH = 7.4): 2.5080109
• Log P: 2.5080216
• 摩尔折射率: 100.7566 cm^3
• 极化性: 34.98785 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.57
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4