N-ethyl-4-methoxy-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 574569
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)C1CCC(CC1)OC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1CCC(CC1)OC)CC
• InChI: InChI=1S/C20H29NO3/c1-4-14-24-19-9-7-6-8-17(19)15-21(5-2)20(22)16-10-12-18(23-3)13-11-16/h4,6-9,16,18H,1,5,10-15H2,2-3H3
• InChIKey: FDBSPMNFBLQLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methoxy-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: N-ethyl-4-methoxy-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclohexane-1-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-4-methoxycyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.441833
• LogD (pH = 7.4): 3.4418337
• Log P: 3.4418337
• 摩尔折射率: 96.8693 cm^3
• 极化性: 37.713207 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8