(2S)-2-{4-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-1,2,3-triazol-1-yl}-3-(pyridin-4-yl)propanoic acid

• ChemBase编号: 359831
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: c1(c2nc(oc2C)c2sccc2)nnn(c1)[C@H](C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)[C@@H](n1nnc(c1)c1nc(oc1C)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C18H15N5O3S/c1-11-16(20-17(26-11)15-3-2-8-27-15)13-10-23(22-21-13)14(18(24)25)9-12-4-6-19-7-5-12/h2-8,10,14H,9H2,1H3,(H,24,25)/t14-/m0/s1
• InChIKey: YMLCCGSIMYTTNN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{4-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-1,2,3-triazol-1-yl}-3-(pyridin-4-yl)propanoic acid
• IUPAC传统名: (2S)-2-{4-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1,2,3-triazol-1-yl}-3-(pyridin-4-yl)propanoic acid
• 别名: (2S)-2-{4-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-1,2,3-triazol-1-yl}-3-pyridin-4-ylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.9268913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4395245
• LogD (pH = 7.4): -0.1642806
• Log P: 1.7361658
• 摩尔折射率: 118.6018 cm^3
• 极化性: 38.683 Å^3
• 极化表面积: 106.93 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.93
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 6