(2S)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-3-phenylpropanamide

• ChemBase编号: 681552
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)([C@@H](NCC(=O)NCc1c(F)cccc1)Cc1ccccc1)N
• Canonical SMILES: O=C(NCc1ccccc1F)CN[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C18H20FN3O2/c19-15-9-5-4-8-14(15)11-22-17(23)12-21-16(18(20)24)10-13-6-2-1-3-7-13/h1-9,16,21H,10-12H2,(H2,20,24)(H,22,23)/t16-/m0/s1
• InChIKey: IEOFXBVRHMJEFW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-3-phenylpropanamide
• 别名: (2S)-2-({2-[(2-fluorobenzyl)amino]-2-oxoethyl}amino)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.587231
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.24601953
• LogD (pH = 7.4): 1.2467535
• Log P: 1.4651446
• 摩尔折射率: 89.3456 cm^3
• 极化性: 34.573402 Å^3
• 极化表面积: 84.22 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: 3
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.86
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8