3-{1-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid

• ChemBase编号: 358391
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(C(=O)c1noc(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H19N3O4/c1-11(2)14-8-13(18-23-14)16(22)19(7-5-15(20)21)10-12-4-3-6-17-9-12/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,21)
• InChIKey: AJLSGLHZFYRWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• IUPAC传统名: 3-[1-(5-isopropyl-1,2-oxazol-3-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• 别名: N-[(5-isopropyl-3-isoxazolyl)carbonyl]-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 3.8686726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16243772
• LogD (pH = 7.4): -1.7755069
• Log P: 0.44467223
• 摩尔折射率: 83.3848 cm^3
• 极化性: 31.25707 Å^3
• 极化表面积: 96.53 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: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.29
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7