2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 523485
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(C(=O)NCCc2ncsc2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1cscn1)C
• InChI: InChI=1S/C16H21N3OS/c1-12-5-4-6-13(9-12)15(19(2)3)16(20)17-8-7-14-10-21-11-18-14/h4-6,9-11,15H,7-8H2,1-3H3,(H,17,20)
• InChIKey: KICGFRMXJIHHHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.103527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37956774
• LogD (pH = 7.4): 1.9548794
• Log P: 2.2364876
• 摩尔折射率: 86.1889 cm^3
• 极化性: 33.237312 Å^3
• 极化表面积: 45.23 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: 1.85
• LOG S: -2.99
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6