N-ethyl-3-methyl-5-propyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 605493
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C20H25N3O2/c1-4-7-16-8-9-18-17(14-16)15(3)19(25-18)20(24)22(5-2)12-13-23-11-6-10-21-23/h6,8-11,14H,4-5,7,12-13H2,1-3H3
• InChIKey: CFEHTJHLJUZQEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8525991
• LogD (pH = 7.4): 3.85273
• Log P: 3.8527317
• 摩尔折射率: 110.6738 cm^3
• 极化性: 38.52749 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.49
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 7