methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 538485
• 分子式: C25H21F3N2O5
• 平均质量: 486.4398496
• 单一同位素质量: 486.14025644
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2cc(OC)ccc2)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cc(NC(=O)c2cccc(c2)C(F)(F)F)cc(c1)C(=O)OC
• InChI: InChI=1S/C25H21F3N2O5/c1-34-21-8-4-6-17(13-21)22(31)29-14-15-9-18(24(33)35-2)12-20(10-15)30-23(32)16-5-3-7-19(11-16)25(26,27)28/h3-13H,14H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: FGKCLVBWDIKGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-{[(3-methoxybenzoyl)amino]methyl}-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.313096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.587574
• LogD (pH = 7.4): 4.587569
• Log P: 4.5875745
• 摩尔折射率: 124.6414 cm^3
• 极化性: 45.25537 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.96
• LOG S: -7.57
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6