2-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-N-phenylbutanamide

• ChemBase编号: 428403
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(sc(c1C)C)CCNC(C(=O)Nc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H23N3OS/c1-4-15(17(21)20-14-8-6-5-7-9-14)18-11-10-16-19-12(2)13(3)22-16/h5-9,15,18H,4,10-11H2,1-3H3,(H,20,21)
• InChIKey: JRZPFUIZAXAOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-N-phenylbutanamide
• IUPAC传统名: 2-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-N-phenylbutanamide
• 别名: 2-{[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}-N-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.368373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4281427
• LogD (pH = 7.4): 2.079328
• Log P: 3.2813694
• 摩尔折射率: 91.5684 cm^3
• 极化性: 34.904366 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.92
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7