N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 852718
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2c(OCC2)cc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C20H18FN3O2/c1-23(20(25)16-2-7-19-15(10-16)8-9-26-19)12-14-11-22-24(13-14)18-5-3-17(21)4-6-18/h2-7,10-11,13H,8-9,12H2,1H3
• InChIKey: SWYQXIQLFZPUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-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): 3.1064177
• LogD (pH = 7.4): 3.1064487
• Log P: 3.1064491
• 摩尔折射率: 97.8933 cm^3
• 极化性: 36.71977 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.69
• LOG S: -4.06
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4