2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 848433
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-24-16-3-2-13(6-14(16)9-21-12-18-11-19-21)8-20-4-5-25-10-15(20)7-17(22)23/h2-3,6,11-12,15H,4-5,7-10H2,1H3,(H,22,23)
• InChIKey: JZXSCOBCYGBWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.27
• LOG S: -3.56
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 103.2827 cm^3
• 极化性: 35.07154 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.2176623
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8460371
• LogD (pH = 7.4): -2.2641459
• Log P: -1.8421657