methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 437175
• 分子式: C22H18F3N3O4S
• 平均质量: 477.4562296
• 单一同位素质量: 477.09701173
• SMILES: c1(nc(sc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2csc(n2)C)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H18F3N3O4S/c1-12-27-18(11-33-12)20(30)26-10-13-6-15(21(31)32-2)9-17(7-13)28-19(29)14-4-3-5-16(8-14)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: CUKUZGHMXHXWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-({[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.313331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9129503
• LogD (pH = 7.4): 3.9129484
• Log P: 3.9129534
• 摩尔折射率: 117.4553 cm^3
• 极化性: 42.426537 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.7
• LOG S: -7.67
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6