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

• ChemBase编号: 447352
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(c(OC)ccc1)OC
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C22H28N2O3/c1-5-14-24(17-10-7-6-8-11-17)15-19-16(2)27-22(23-19)18-12-9-13-20(25-3)21(18)26-4/h1,9,12-13,17H,6-8,10-11,14-15H2,2-4H3
• InChIKey: JHIPOIRKVJCGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(2,3-dimethoxyphenyl)-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): 1.6317507
• LogD (pH = 7.4): 3.3540614
• Log P: 3.8743484
• 摩尔折射率: 116.56 cm^3
• 极化性: 41.504097 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.75
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6