3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 852679
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: C(=O)(c1cc(CN(C)C)ccc1)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C14H22N2OS/c1-15(2)11-12-6-5-7-13(10-12)14(17)16(3)8-9-18-4/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: JVMURLLLVNIWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 3-[(dimethylamino)methyl]-N-methyl-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7008641
• LogD (pH = 7.4): 1.0715562
• Log P: 2.0050042
• 摩尔折射率: 80.5984 cm^3
• 极化性: 30.637444 Å^3
• 极化表面积: 23.55 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: 1.06
• LOG S: -2.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6