methyl 3-{[(3-fluorophenyl)formamido]methyl}-5-(2-methoxybenzamido)benzoate

• ChemBase编号: 428554
• 分子式: C24H21FN2O5
• 平均质量: 436.4323432
• 单一同位素质量: 436.14345
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)F)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H21FN2O5/c1-31-21-9-4-3-8-20(21)23(29)27-19-11-15(10-17(13-19)24(30)32-2)14-26-22(28)16-6-5-7-18(25)12-16/h3-13H,14H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: RRVSKCORESMWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3-fluorophenyl)formamido]methyl}-5-(2-methoxybenzamido)benzoate
• IUPAC传统名: methyl 3-{[(3-fluorophenyl)formamido]methyl}-5-(2-methoxybenzamido)benzoate
• 别名: methyl 3-{[(3-fluorobenzoyl)amino]methyl}-5-[(2-methoxybenzoyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.141834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8524275
• LogD (pH = 7.4): 3.8524203
• Log P: 3.8524277
• 摩尔折射率: 118.8841 cm^3
• 极化性: 43.844524 Å^3
• 极化表面积: 93.73 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: 4.16
• LOG S: -6.58
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6