N-cyclopropyl-6-methoxy-3-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 710999
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H23N3O3/c1-16-21-11-10-20(29-2)12-22(21)30-23(16)24(28)26(18-8-9-18)14-17-13-25-27(15-17)19-6-4-3-5-7-19/h3-7,10-13,15,18H,8-9,14H2,1-2H3
• InChIKey: QJFUFEKCZWLOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-methoxy-3-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopropyl-6-methoxy-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N-cyclopropyl-6-methoxy-3-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9819376
• LogD (pH = 7.4): 3.9819686
• Log P: 3.981969
• 摩尔折射率: 115.3383 cm^3
• 极化性: 45.139164 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: 2.86
• LOG S: -4.57
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6