2-methoxy-5-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)carbamoyl)amino]benzamide

• ChemBase编号: 674782
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N)cc(NC(=O)N(Cc2ccc(SC)cc2)CCC)ccc1OC
• Canonical SMILES: CCCN(C(=O)Nc1ccc(c(c1)C(=O)N)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H25N3O3S/c1-4-11-23(13-14-5-8-16(27-3)9-6-14)20(25)22-15-7-10-18(26-2)17(12-15)19(21)24/h5-10,12H,4,11,13H2,1-3H3,(H2,21,24)(H,22,25)
• InChIKey: SZBKNZAFULCNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)carbamoyl)amino]benzamide
• IUPAC传统名: 2-methoxy-5-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)carbamoyl)amino]benzamide
• 别名: 2-methoxy-5-({[[4-(methylthio)benzyl](propyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.163841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2497523
• LogD (pH = 7.4): 3.2497525
• Log P: 3.2497525
• 摩尔折射率: 111.5768 cm^3
• 极化性: 41.695637 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 3.21
• LOG S: -4.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8