2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 857797
• 分子式: C18H16F3N3OS
• 平均质量: 379.3993496
• 单一同位素质量: 379.09661781
• SMILES: n1c(sc2c1c(cc(C(=O)NCCc1c(C(F)(F)F)cccc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H16F3N3OS/c1-10-8-12(9-14-15(10)24-17(22)26-14)16(25)23-7-6-11-4-2-3-5-13(11)18(19,20)21/h2-5,8-9H,6-7H2,1H3,(H2,22,24)(H,23,25)
• InChIKey: ULWUVKMZJZWAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4151893
• LogD (pH = 7.4): 4.447093
• Log P: 4.4475164
• 摩尔折射率: 95.66 cm^3
• 极化性: 35.657154 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.02
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5