N-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 536643
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-4-10-24(17-8-6-5-7-9-17)13-18-15(2)28-22(23-18)16-11-19(25-3)21-20(12-16)26-14-27-21/h1,11-12,17H,5-10,13-14H2,2-3H3
• InChIKey: JNLRAVCDIMDAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(7-methoxy-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-(7-methoxy-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-(7-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3977154
• LogD (pH = 7.4): 3.1238034
• Log P: 3.6552532
• 摩尔折射率: 115.8637 cm^3
• 极化性: 41.44609 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.35
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6