N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 823456
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-3-9-24(15-7-5-4-6-8-15)12-18-14(2)27-21(23-18)16-10-19-20(11-17(16)22)26-13-25-19/h1,10-11,15H,4-9,12-13H2,2H3
• InChIKey: NOFWQVFDOYUOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1688325
• LogD (pH = 7.4): 3.8925602
• Log P: 4.4169693
• 摩尔折射率: 114.2053 cm^3
• 极化性: 40.81577 Å^3
• 极化表面积: 47.73 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: 4.73
• LOG S: -3.79
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6