N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 381228
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-3-14(20-10-6-9-19-20)17(21)18-11-16-12(2)13-7-4-5-8-15(13)22-16/h4-10,14H,3,11H2,1-2H3,(H,18,21)
• InChIKey: MMMJSUYJJCBFEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7040238
• LogD (pH = 7.4): 2.7041261
• Log P: 2.7041283
• 摩尔折射率: 95.1552 cm^3
• 极化性: 33.28342 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5