4-methyl-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase编号: 545639
• 分子式: C14H14F3N3O2S
• 平均质量: 345.3400696
• 单一同位素质量: 345.07588236
• SMILES: n1c(sc2c1c(cc(C(=O)N1CC(C(F)(F)F)OCC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2S/c1-7-4-8(5-9-11(7)19-13(18)23-9)12(21)20-2-3-22-10(6-20)14(15,16)17/h4-5,10H,2-3,6H2,1H3,(H2,18,19)
• InChIKey: PNWLRIPVSLAZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC传统名: 4-methyl-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,3-benzothiazol-2-amine
• 别名: 4-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.790443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5448472
• LogD (pH = 7.4): 2.576157
• Log P: 2.5765724
• 摩尔折射率: 79.4102 cm^3
• 极化性: 29.926739 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.68
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2