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

• ChemBase编号: 711528
• 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)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O5/c1-3-23-10-19-21-16(23)7-22(2)18(24)13-8-26-17(20-13)9-25-12-4-5-14-15(6-12)28-11-27-14/h4-6,8,10H,3,7,9,11H2,1-2H3
• InChIKey: GMWFRFYRKKVZLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.16126518
• LogD (pH = 7.4): 0.16138214
• Log P: 0.16138363
• 摩尔折射率: 98.1928 cm^3
• 极化性: 36.693993 Å^3
• 极化表面积: 104.74 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: 0
• Log P: -0.66
• LOG S: -2.76
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 7