3-(2-amino-1,3-thiazol-4-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 753944
• 分子式: C15H16F3N3OS
• 平均质量: 343.3672496
• 单一同位素质量: 343.09661781
• SMILES: n1c(scc1CCC(=O)NCCc1cc(C(F)(F)F)ccc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3OS/c16-15(17,18)11-3-1-2-10(8-11)6-7-20-13(22)5-4-12-9-23-14(19)21-12/h1-3,8-9H,4-7H2,(H2,19,21)(H,20,22)
• InChIKey: QWRKJZWRMQSSHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6901922
• LogD (pH = 7.4): 2.7504826
• Log P: 2.7513118
• 摩尔折射率: 82.9851 cm^3
• 极化性: 30.422918 Å^3
• 极化表面积: 68.01 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: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 7