6-methoxy-3-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 358226
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H21N3O3/c1-10(7-13-8-11(2)20-21-13)19-18(22)17-12(3)15-6-5-14(23-4)9-16(15)24-17/h5-6,8-10H,7H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: LFHZQQKHOADCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.729113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.037675
• LogD (pH = 7.4): 2.0389833
• Log P: 2.039
• 摩尔折射率: 92.3093 cm^3
• 极化性: 35.51248 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 2.94
• LOG S: -4.1
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5