methyl (2S)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-2-phenylacetate

• ChemBase编号: 474183
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: N([C@H](C(=O)OC)c1ccccc1)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H19FN2O3/c1-24-18(23)17(13-7-3-2-4-8-13)21-12-16(22)20-11-14-9-5-6-10-15(14)19/h2-10,17,21H,11-12H2,1H3,(H,20,22)/t17-/m0/s1
• InChIKey: GXZKEQPHFLXFHK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-2-phenylacetate
• 别名: methyl (2S)-({2-[(2-fluorobenzyl)amino]-2-oxoethyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 14.559905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0862134
• LogD (pH = 7.4): 2.1287498
• Log P: 2.1293201
• 摩尔折射率: 87.5375 cm^3
• 极化性: 34.136024 Å^3
• 极化表面积: 67.43 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: 2.43
• LOG S: -3.69
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8