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

• ChemBase编号: 343471
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H18N2O4/c1-3-14-18-10(2)15(22-14)16(19)17-7-6-11-4-5-12-13(8-11)21-9-20-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,19)
• InChIKey: PBPCMCSYYBJQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5007925
• LogD (pH = 7.4): 1.5007931
• Log P: 1.5007932
• 摩尔折射率: 79.4136 cm^3
• 极化性: 30.31627 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.52
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5