2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 471573
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)C(c2cc(F)ccc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C21H23FN4O/c1-15-23-11-12-26(15)19-9-7-16(8-10-19)14-24-21(27)20(25(2)3)17-5-4-6-18(22)13-17/h4-13,20H,14H2,1-3H3,(H,24,27)
• InChIKey: BSWAGMXVHDTWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.6328535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40432078
• LogD (pH = 7.4): 2.5200288
• Log P: 2.77472
• 摩尔折射率: 114.3676 cm^3
• 极化性: 40.354557 Å^3
• 极化表面积: 50.16 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: 3.08
• LOG S: -4.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6