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

• ChemBase编号: 473445
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C23H30N2O3/c1-6-14-25(18-10-8-7-9-11-18)15-20-17(3)28-23(24-20)19-12-13-21(26-4)16(2)22(19)27-5/h1,12-13,18H,7-11,14-15H2,2-5H3
• InChIKey: ZRMGZRGNKIHLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-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): 2.1392817
• LogD (pH = 7.4): 3.8630986
• Log P: 4.3877697
• 摩尔折射率: 121.6012 cm^3
• 极化性: 43.266403 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: 4.62
• LOG S: -4.33
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6