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

• ChemBase编号: 679967
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(cs1)CNC(=O)C(c1cc(ccc1)C)N(C)C)N1CCCC1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-7-6-8-15(11-14)17(22(2)3)18(24)20-12-16-13-25-19(21-16)23-9-4-5-10-23/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: JBWGQEXPEPLVHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.513935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3410577
• LogD (pH = 7.4): 2.9162023
• Log P: 3.197566
• 摩尔折射率: 102.9324 cm^3
• 极化性: 39.166035 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: 2.0
• LOG S: -3.52
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6