N-cyclopropyl-3-(ethanesulfinyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 645797
• 分子式: C16H23NO2S2
• 平均质量: 325.48932
• 单一同位素质量: 325.11702098
• SMILES: N(C(=O)CCS(=O)CC)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CCS(=O)CC)C1CC1
• InChI: InChI=1S/C16H23NO2S2/c1-3-21(19)11-10-16(18)17(14-6-7-14)12-13-4-8-15(20-2)9-5-13/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
• InChIKey: RWZHETRCUGHUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(ethanesulfinyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-3-(ethanesulfinyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: N-cyclopropyl-3-(ethylsulfinyl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.426981
• LogD (pH = 7.4): 1.4269811
• Log P: 1.4269811
• 摩尔折射率: 92.4007 cm^3
• 极化性: 35.875774 Å^3
• 极化表面积: 37.38 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: 1.9
• LOG S: -3.19
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 8