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

• ChemBase编号: 732917
• 分子式: C21H17FN2O5
• 平均质量: 396.3684832
• 单一同位素质量: 396.11214987
• SMILES: C(=O)(c1occc1)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)c1ccco1
• InChI: InChI=1S/C21H17FN2O5/c1-28-21(27)15-8-13(12-23-19(25)14-4-2-5-16(22)10-14)9-17(11-15)24-20(26)18-6-3-7-29-18/h2-11H,12H2,1H3,(H,23,25)(H,24,26)
• InChIKey: MPPRQJXHTWKBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.447371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0703409
• LogD (pH = 7.4): 3.0699759
• Log P: 3.0703456
• 摩尔折射率: 104.8118 cm^3
• 极化性: 38.25356 Å^3
• 极化表面积: 97.64 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: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.85
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6