methyl 3-(2-fluorobenzamido)-5-{[(5-methylthiophen-2-yl)formamido]methyl}benzoate

• ChemBase编号: 467950
• 分子式: C22H19FN2O4S
• 平均质量: 426.4606632
• 单一同位素质量: 426.10495632
• SMILES: C(=O)(c1c(F)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1sc(cc1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(s2)C)cc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C22H19FN2O4S/c1-13-7-8-19(30-13)21(27)24-12-14-9-15(22(28)29-2)11-16(10-14)25-20(26)17-5-3-4-6-18(17)23/h3-11H,12H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: DZZFYQDWEDVISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-fluorobenzamido)-5-{[(5-methylthiophen-2-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-fluorobenzamido)-5-{[(5-methylthiophen-2-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(2-fluorobenzoyl)amino]-5-({[(5-methyl-2-thienyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.48465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.568841
• LogD (pH = 7.4): 4.568807
• Log P: 4.568841
• 摩尔折射率: 114.3671 cm^3
• 极化性: 41.791252 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -7.04
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6