methyl 3-[(2-methylpropanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 652652
• 分子式: C21H21F3N2O4
• 平均质量: 422.3976496
• 单一同位素质量: 422.14534182
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(C)C)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)C)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O4/c1-12(2)18(27)25-11-13-7-15(20(29)30-3)10-17(8-13)26-19(28)14-5-4-6-16(9-14)21(22,23)24/h4-10,12H,11H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: GSSCOSOUBZYECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methylpropanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-[(2-methylpropanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-[(isobutyrylamino)methyl]-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.3142605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.134593
• LogD (pH = 7.4): 4.1345882
• Log P: 4.134593
• 摩尔折射率: 106.7091 cm^3
• 极化性: 38.902126 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 3.72
• LOG S: -6.3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5