3-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 441615
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C(=O)N(C2CCCCC2)CC#C)cc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C#CCN(C(=O)c1onc(c1)Cc1ccc2c(c1)OCO2)C1CCCCC1
• InChI: InChI=1S/C21H22N2O4/c1-2-10-23(17-6-4-3-5-7-17)21(24)20-13-16(22-27-20)11-15-8-9-18-19(12-15)26-14-25-18/h1,8-9,12-13,17H,3-7,10-11,14H2
• InChIKey: LXOGUXXQMNNNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-N-2-propyn-1-yl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1720815
• LogD (pH = 7.4): 3.1720817
• Log P: 3.1720817
• 摩尔折射率: 99.924 cm^3
• 极化性: 37.75091 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 3.14
• LOG S: -4.19
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6