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

• ChemBase编号: 542607
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(nc(cs1)CNC(=O)C(c1cc(ccc1)C)N(C)C)N1CCOCC1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1csc(n1)N1CCOCC1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-5-4-6-15(11-14)17(22(2)3)18(24)20-12-16-13-26-19(21-16)23-7-9-25-10-8-23/h4-6,11,13,17H,7-10,12H2,1-3H3,(H,20,24)
• InChIKey: QPARFVJCSASBDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.421501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7167811
• LogD (pH = 7.4): 2.2919042
• Log P: 2.5732682
• 摩尔折射率: 104.4659 cm^3
• 极化性: 39.87003 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6