N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 583191
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc2cc(oc2cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-8-16-9-15(4-5-17(16)24-13)18(22)21(6-7-23-3)12-14-10-19-20(2)11-14/h4-5,8-11H,6-7,12H2,1-3H3
• InChIKey: DLVXWZPJXKENIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzofuran-5-carboxamide
• 别名: N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7352002
• LogD (pH = 7.4): 1.7352796
• Log P: 1.7352806
• 摩尔折射率: 103.4801 cm^3
• 极化性: 35.518013 Å^3
• 极化表面积: 60.5 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: 0
• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6