2-(dimethylamino)-2-(4-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 628318
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: c1(nc(cs1)CNC(=O)C(c1ccc(cc1)F)N(C)C)N1CCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C18H23FN4OS/c1-22(2)16(13-5-7-14(19)8-6-13)17(24)20-11-15-12-25-18(21-15)23-9-3-4-10-23/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,24)
• InChIKey: DBNMBEIRUBRROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.723738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.30363
• LogD (pH = 7.4): 2.6772583
• Log P: 2.8268466
• 摩尔折射率: 98.1076 cm^3
• 极化性: 37.09267 Å^3
• 极化表面积: 48.47 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: 1.59
• LOG S: -3.2
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6