2-{2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 610673
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(nc(s1)CCNC(=O)C(c1ccc(cc1)C)N(C)C)C)C(=O)O
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCc1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-11-5-7-13(8-6-11)15(21(3)4)17(22)19-10-9-14-20-12(2)16(25-14)18(23)24/h5-8,15H,9-10H2,1-4H3,(H,19,22)(H,23,24)
• InChIKey: UMQAZMXYVOYTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[(dimethylamino)(4-methylphenyl)acetyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0443306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5767932
• LogD (pH = 7.4): -0.8163655
• Log P: -0.5762468
• 摩尔折射率: 97.6699 cm^3
• 极化性: 37.380306 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7