2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 721382
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(cn(nc1)C)C(NC(=O)Cc1c2c(oc1)cc(cc2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C18H21N3O2/c1-11-5-12(2)18-14(10-23-16(18)6-11)7-17(22)20-13(3)15-8-19-21(4)9-15/h5-6,8-10,13H,7H2,1-4H3,(H,20,22)
• InChIKey: XRNPDPVTPJXHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.131249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7825253
• LogD (pH = 7.4): 2.7826009
• Log P: 2.7826018
• 摩尔折射率: 100.9428 cm^3
• 极化性: 34.962143 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: 2.03
• LOG S: -3.21
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4