N-(1H-indol-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 379749
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: [nH]1c(cc2c1cccc2)CNC(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-26-18-9-5-4-8-17(18)23-20(25)11-10-19(24)21-13-15-12-14-6-2-3-7-16(14)22-15/h2-9,12,22H,10-11,13H2,1H3,(H,21,24)(H,23,25)
• InChIKey: HFTCRMPYSLIAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-(1H-indol-2-ylmethyl)-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.131001
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8240058
• LogD (pH = 7.4): 2.824005
• Log P: 2.8240058
• 摩尔折射率: 106.8687 cm^3
• 极化性: 41.633873 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.22
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7