(2S,3R)-3-hydroxy-2-{4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanoic acid

• ChemBase编号: 660537
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1(nnc(c1)c1cc(c(cc1)OC)CC=C)[C@H](C(=O)O)[C@H](O)C
• Canonical SMILES: C=CCc1cc(ccc1OC)c1nnn(c1)[C@H](C(=O)O)[C@H](O)C
• InChI: InChI=1S/C16H19N3O4/c1-4-5-12-8-11(6-7-14(12)23-3)13-9-19(18-17-13)15(10(2)20)16(21)22/h4,6-10,15,20H,1,5H2,2-3H3,(H,21,22)/t10-,15+/m1/s1
• InChIKey: DTJXREDPAWSROL-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-{4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanoic acid
• IUPAC传统名: (2S,3R)-3-hydroxy-2-{4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1,2,3-triazol-1-yl}butanoic acid
• 别名: (2S,3R)-2-[4-(3-allyl-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-3-hydroxybutanoic acid

理论计算性质

JChem

• Acid pKa: 3.5369258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4543837
• LogD (pH = 7.4): -0.95343596
• Log P: 2.4106178
• 摩尔折射率: 95.3741 cm^3
• 极化性: 33.51171 Å^3
• 极化表面积: 97.47 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: 2
• Log P: 1.65
• LOG S: -2.53
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 7