2-ethyl-N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 698847
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C18H22N2O2/c1-4-16-19-12(2)17(22-16)18(21)20(3)15-11-7-9-13-8-5-6-10-14(13)15/h5-6,8,10,15H,4,7,9,11H2,1-3H3
• InChIKey: MIUUMBIVEPEXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8013668
• LogD (pH = 7.4): 2.8013675
• Log P: 2.8013675
• 摩尔折射率: 85.9702 cm^3
• 极化性: 32.51182 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.91
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3