N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 659359
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C(c1ccc2c(c1)OCCO2)C)C)C
• InChI: InChI=1S/C18H22N2O4/c1-5-16-19-11(2)17(24-16)18(21)20(4)12(3)13-6-7-14-15(10-13)23-9-8-22-14/h6-7,10,12H,5,8-9H2,1-4H3
• InChIKey: IJMAHQMXZZOYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7422814
• LogD (pH = 7.4): 1.7422822
• Log P: 1.7422822
• 摩尔折射率: 89.1646 cm^3
• 极化性: 33.980606 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4