N-[2-(dimethylamino)ethyl]-2-(ethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 509892
• 分子式: C15H26N2OS2
• 平均质量: 314.50974
• 单一同位素质量: 314.14865546
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)C(SCC)C
• Canonical SMILES: CCSC(C(=O)N(Cc1ccc(s1)C)CCN(C)C)C
• InChI: InChI=1S/C15H26N2OS2/c1-6-19-13(3)15(18)17(10-9-16(4)5)11-14-8-7-12(2)20-14/h7-8,13H,6,9-11H2,1-5H3
• InChIKey: DATJPFDLRKYOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(ethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(ethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(ethylthio)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3000733
• LogD (pH = 7.4): 2.0554717
• Log P: 3.1542926
• 摩尔折射率: 90.6091 cm^3
• 极化性: 34.95223 Å^3
• 极化表面积: 23.55 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: 3.5
• LOG S: -4.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8