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

• ChemBase编号: 574514
• 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)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O5/c1-3-23-17(19-9-20-23)11(2)21-18(24)13-7-26-16(22-13)8-25-12-4-5-14-15(6-12)28-10-27-14/h4-7,9,11H,3,8,10H2,1-2H3,(H,21,24)
• InChIKey: OCWOWGIIGOKCTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.188627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1030186
• LogD (pH = 7.4): 1.1030511
• Log P: 1.1030579
• 摩尔折射率: 107.7998 cm^3
• 极化性: 36.685574 Å^3
• 极化表面积: 113.53 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: 1
• Log P: 0.11
• LOG S: -3.41
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 7