2-[3-(2-methoxyethyl)-5-(5-methyl-2-phenylfuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 571168
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c2n(nc(n2)CCOC)CC(=O)O)c(oc(c1)C)c1ccccc1
• Canonical SMILES: COCCc1nn(c(n1)c1cc(oc1c1ccccc1)C)CC(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-12-10-14(17(25-12)13-6-4-3-5-7-13)18-19-15(8-9-24-2)20-21(18)11-16(22)23/h3-7,10H,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: LTYCNOSGDQSXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-5-(5-methyl-2-phenylfuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(2-methoxyethyl)-5-(5-methyl-2-phenylfuran-3-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(2-methoxyethyl)-5-(5-methyl-2-phenyl-3-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.4955225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5489041
• LogD (pH = 7.4): -0.23044412
• Log P: 2.5934818
• 摩尔折射率: 113.7757 cm^3
• 极化性: 36.444157 Å^3
• 极化表面积: 90.38 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: 1
• Log P: 2.71
• LOG S: -3.61
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 7