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

• ChemBase编号: 672952
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H28N2O3/c1-5-13-24(18-9-7-6-8-10-18)15-19-16(2)27-22(23-19)17-11-12-20(25-3)21(14-17)26-4/h1,11-12,14,18H,6-10,13,15H2,2-4H3
• InChIKey: YVVOJHPOKKOLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(3,4-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): 1.613753
• LogD (pH = 7.4): 3.3405964
• Log P: 3.8743484
• 摩尔折射率: 116.56 cm^3
• 极化性: 41.49716 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: 4.33
• LOG S: -3.72
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6