2-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide

• ChemBase编号: 741367
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(nc(n1)CCOC)COCC(=O)N)c1cc2c(cc1)CCC2
• Canonical SMILES: COCCc1nn(c(n1)COCC(=O)N)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H22N4O3/c1-23-8-7-16-19-17(11-24-10-15(18)22)21(20-16)14-6-5-12-3-2-4-13(12)9-14/h5-6,9H,2-4,7-8,10-11H2,1H3,(H2,18,22)
• InChIKey: OVEZFVFOPHUPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide
• IUPAC传统名: 2-{[2-(2,3-dihydro-1H-inden-5-yl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methoxy}acetamide
• 别名: 2-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.92
• LOG S: -3.25
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.4580555
• LogD (pH = 7.4): 1.4580613
• Log P: 1.4580615
• 摩尔折射率: 91.0531 cm^3
• 极化性: 34.735916 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.221991
• 质子受体: 5
• 质子供体: 1