1-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 514953
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(nc1)C(=O)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1cnc(n1)C(=O)C)C
• InChI: InChI=1S/C17H16N4O5/c1-9(22)16-18-7-21(20-16)6-12-10(2)26-17(19-12)11-4-13(23-3)15-14(5-11)24-8-25-15/h4-5,7H,6,8H2,1-3H3
• InChIKey: XKLRSJYXQWYQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.469488
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3970581
• LogD (pH = 7.4): 1.3970642
• Log P: 1.3970647
• 摩尔折射率: 111.4804 cm^3
• 极化性: 34.468327 Å^3
• 极化表面积: 101.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.83
• 极化表面积: 101.5 Å^2
• 可自由旋转的化学键: 5