N'-[(1S)-1-carbamoyl-2-phenylethyl]-N-(2-methylphenyl)propanediamide

• ChemBase编号: 664006
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(CC(=O)N[C@H](C(=O)N)Cc1ccccc1)Nc1c(C)cccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H21N3O3/c1-13-7-5-6-10-15(13)21-17(23)12-18(24)22-16(19(20)25)11-14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3,(H2,20,25)(H,21,23)(H,22,24)/t16-/m0/s1
• InChIKey: UNKKTJMORQLVPD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1S)-1-carbamoyl-2-phenylethyl]-N-(2-methylphenyl)propanediamide
• IUPAC传统名: N'-[(1S)-1-carbamoyl-2-phenylethyl]-N-(2-methylphenyl)propanediamide
• 别名: N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.466595
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9294708
• LogD (pH = 7.4): 1.9294674
• Log P: 1.9294708
• 摩尔折射率: 96.0449 cm^3
• 极化性: 36.353848 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.49
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7