N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 728439
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(c(co1)CC(=O)NCc1n(nc(c1)C)C)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H23N3O2/c1-11-6-12(2)18-15(10-24-19(18)14(11)4)8-17(23)20-9-16-7-13(3)21-22(16)5/h6-7,10H,8-9H2,1-5H3,(H,20,23)
• InChIKey: PYUQXNHDRFMNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.269029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9299717
• LogD (pH = 7.4): 2.930809
• Log P: 2.9308195
• 摩尔折射率: 106.0342 cm^3
• 极化性: 36.6477 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4