3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 774275
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(c2cc(F)ccc2)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1cccc(c1)F)Cc1nccn1C
• InChI: InChI=1S/C20H20FN3O2/c1-23-9-8-22-19(23)14-24(10-11-25)20(26)17-6-2-4-15(12-17)16-5-3-7-18(21)13-16/h2-9,12-13,25H,10-11,14H2,1H3
• InChIKey: MPSWUXWRBGOUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 3'-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7253488
• LogD (pH = 7.4): 2.25625
• Log P: 2.273909
• 摩尔折射率: 98.3658 cm^3
• 极化性: 38.063526 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6