2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 751034
• 分子式: C18H19N5O5
• 平均质量: 385.37396
• 单一同位素质量: 385.13861873
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N5O5/c1-2-5-23-10-20-22-16(23)7-19-18(24)13-8-26-17(21-13)9-25-12-3-4-14-15(6-12)28-11-27-14/h3-4,6,8,10H,2,5,7,9,11H2,1H3,(H,19,24)
• InChIKey: NYIRKGBLLMJZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.048351
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.46011135
• LogD (pH = 7.4): 0.46021983
• Log P: 0.46022996
• 摩尔折射率: 97.8201 cm^3
• 极化性: 36.694107 Å^3
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.58
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 8