N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 770410
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H25N3O3/c1-6-23-14(4)17(13(3)22-23)9-10-21-20(24)19-12(2)16-8-7-15(25-5)11-18(16)26-19/h7-8,11H,6,9-10H2,1-5H3,(H,21,24)
• InChIKey: CPJPXNWVGIFIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.111529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.608835
• LogD (pH = 7.4): 2.6111412
• Log P: 2.6111708
• 摩尔折射率: 113.0169 cm^3
• 极化性: 39.034492 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.72
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6