4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine-2-carboxylic acid

• ChemBase编号: 517161
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(C(=O)O)CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CCO1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCOC(C1)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-23-14-3-2-12(6-13(14)8-20-11-17-10-18-20)7-19-4-5-24-15(9-19)16(21)22/h2-3,6,10-11,15H,4-5,7-9H2,1H3,(H,21,22)
• InChIKey: RPHKWLIFYOJSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine-2-carboxylic acid
• 别名: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7745233
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9902678
• LogD (pH = 7.4): -2.5042546
• Log P: -1.977684
• 摩尔折射率: 98.6584 cm^3
• 极化性: 33.24063 Å^3
• 极化表面积: 89.71 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: -0.25
• LOG S: -3.48
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6