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

• ChemBase编号: 381895
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H19N3O3/c1-11-14-5-4-13(22-3)8-15(14)23-16(11)17(21)20(2)7-6-12-9-18-19-10-12/h4-5,8-10H,6-7H2,1-3H3,(H,18,19)
• InChIKey: YYRHUWSGQHMLAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0232902
• LogD (pH = 7.4): 2.0234294
• Log P: 2.0234313
• 摩尔折射率: 88.2078 cm^3
• 极化性: 33.751568 Å^3
• 极化表面积: 71.36 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: 1
• Log P: 1.11
• LOG S: -2.43
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5