2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 549285
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1nccs1
• InChI: InChI=1S/C17H23N3O2S/c1-13-5-4-6-14(11-13)16(19(2)3)17(22)20(8-9-21)12-15-18-7-10-23-15/h4-7,10-11,16,21H,8-9,12H2,1-3H3
• InChIKey: BNUOWDBPQXETAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36730966
• LogD (pH = 7.4): 1.2253155
• Log P: 1.5247434
• 摩尔折射率: 92.5277 cm^3
• 极化性: 35.707897 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.11
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7