N-(3-hydroxypropyl)-3-(methylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 658687
• 分子式: C13H21NO2S2
• 平均质量: 287.44134
• 单一同位素质量: 287.10137092
• SMILES: s1c(ccc1C)CN(C(=O)CCSC)CCCO
• Canonical SMILES: OCCCN(C(=O)CCSC)Cc1ccc(s1)C
• InChI: InChI=1S/C13H21NO2S2/c1-11-4-5-12(18-11)10-14(7-3-8-15)13(16)6-9-17-2/h4-5,15H,3,6-10H2,1-2H3
• InChIKey: CGYBSMQDQZICPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-3-(methylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-(3-hydroxypropyl)-3-(methylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.12828
• LogD (pH = 7.4): 2.1282802
• Log P: 2.1282802
• 摩尔折射率: 79.057 cm^3
• 极化性: 30.373404 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.24
• LOG S: -3.21
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8