N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 551830
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1cc(SC)ccc1)C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C16H20N2OS2/c1-12-15(21-11-17-12)7-8-16(19)18(2)10-13-5-4-6-14(9-13)20-3/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: FXULNQRMKSCGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(methylthio)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9709315
• LogD (pH = 7.4): 2.9712608
• Log P: 2.9712648
• 摩尔折射率: 90.6917 cm^3
• 极化性: 34.74855 Å^3
• 极化表面积: 33.2 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: 2.42
• LOG S: -3.6
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6