N-{[3-(methylcarbamoyl)phenyl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 440969
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C(=O)(c1cc(CNC(=O)CCC(=O)Nc2c(SC)cccc2)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)CNC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C20H23N3O3S/c1-21-20(26)15-7-5-6-14(12-15)13-22-18(24)10-11-19(25)23-16-8-3-4-9-17(16)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: JOEWNWOOINONDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methylcarbamoyl)phenyl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-{[3-(methylcarbamoyl)phenyl]methyl}-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-{3-[(methylamino)carbonyl]benzyl}-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.121719
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8795587
• LogD (pH = 7.4): 1.8795582
• Log P: 1.879559
• 摩尔折射率: 109.8798 cm^3
• 极化性: 41.097862 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8