methyl (2S)-2-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}-2-phenylacetate

• ChemBase编号: 820645
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: c1(NC(=O)CCC(=O)N[C@H](C(=O)OC)c2ccccc2)c(ccc(c1)C)F
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C20H21FN2O4/c1-13-8-9-15(21)16(12-13)22-17(24)10-11-18(25)23-19(20(26)27-2)14-6-4-3-5-7-14/h3-9,12,19H,10-11H2,1-2H3,(H,22,24)(H,23,25)/t19-/m0/s1
• InChIKey: DNTUFQGTUJQXBG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}-2-phenylacetate
• 别名: methyl (2S)-({4-[(2-fluoro-5-methylphenyl)amino]-4-oxobutanoyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.283366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6689818
• LogD (pH = 7.4): 2.6689315
• Log P: 2.6689825
• 摩尔折射率: 99.0024 cm^3
• 极化性: 37.452312 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: 2.67
• LOG S: -4.19
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8