2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 781804
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: n1(c(nc(n1)Cc1cc(c(cc1)OC)OC)C1OCCNC1)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)C1CNCCO1)CC(=O)O
• InChI: InChI=1S/C17H22N4O5/c1-24-12-4-3-11(7-13(12)25-2)8-15-19-17(14-9-18-5-6-26-14)21(20-15)10-16(22)23/h3-4,7,14,18H,5-6,8-10H2,1-2H3,(H,22,23)
• InChIKey: JXUVOASTNLGCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-2-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-(3,4-dimethoxybenzyl)-5-morpholin-2-yl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0065117
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9612591
• LogD (pH = 7.4): -2.1071727
• Log P: -1.9620578
• 摩尔折射率: 103.8876 cm^3
• 极化性: 35.788136 Å^3
• 极化表面积: 107.73 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: 8
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.81
• 极化表面积: 107.73 Å^2
• 可自由旋转的化学键: 7