(2S)-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 709627
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H19N3O4/c1-2-12-8-11(9-15(22)19-12)17(24)20-14(16(18)23)7-10-3-5-13(21)6-4-10/h3-6,8-9,14,21H,2,7H2,1H3,(H2,18,23)(H,19,22)(H,20,24)/t14-/m0/s1
• InChIKey: KYGUXLSGJORLFI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(2-ethyl-6-oxo-1H-pyridin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.487951
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.18576571
• LogD (pH = 7.4): 0.1823114
• Log P: 0.18581031
• 摩尔折射率: 90.1071 cm^3
• 极化性: 33.639668 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.55
• LOG S: -1.86
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 6