N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(oxan-4-yl)acetamide

• ChemBase编号: 515389
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)CC1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CC1CCOCC1)C1CC1
• InChI: InChI=1S/C18H25NO2S/c1-22-17-6-2-15(3-7-17)13-19(16-4-5-16)18(20)12-14-8-10-21-11-9-14/h2-3,6-7,14,16H,4-5,8-13H2,1H3
• InChIKey: BWEMXYSUTJTUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(oxan-4-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(oxan-4-yl)acetamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-2-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8449254
• LogD (pH = 7.4): 2.8449259
• Log P: 2.8449259
• 摩尔折射率: 92.1678 cm^3
• 极化性: 35.908104 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.35
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6