4-methoxy-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 587556
• 分子式: C19H27NO2S
• 平均质量: 333.48818
• 单一同位素质量: 333.17625011
• SMILES: C(=O)(N(CC=C)CCSc1ccccc1)C1CCC(CC1)OC
• Canonical SMILES: C=CCN(C(=O)C1CCC(CC1)OC)CCSc1ccccc1
• InChI: InChI=1S/C19H27NO2S/c1-3-13-20(14-15-23-18-7-5-4-6-8-18)19(21)16-9-11-17(22-2)12-10-16/h3-8,16-17H,1,9-15H2,2H3
• InChIKey: JLYUTSNVBZDFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: 4-methoxy-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)cyclohexane-1-carboxamide
• 别名: N-allyl-4-methoxy-N-[2-(phenylthio)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6884751
• LogD (pH = 7.4): 3.6884763
• Log P: 3.6884763
• 摩尔折射率: 98.096 cm^3
• 极化性: 38.249104 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.47
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8