N-(3-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-4-methylphenyl)acetamide

• ChemBase编号: 833583
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)Nc1cc(NC(=O)C)ccc1C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Nc1cc(ccc1C)NC(=O)C)C1CC1
• InChI: InChI=1S/C21H25N3O2S/c1-14-4-7-17(22-15(2)25)12-20(14)23-21(26)24(18-8-9-18)13-16-5-10-19(27-3)11-6-16/h4-7,10-12,18H,8-9,13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: OADMJSBHKHYWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-4-methylphenyl)acetamide
• IUPAC传统名: N-(3-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-4-methylphenyl)acetamide
• 别名: N-{3-[({cyclopropyl[4-(methylthio)benzyl]amino}carbonyl)amino]-4-methylphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.212931
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8941493
• LogD (pH = 7.4): 3.8941486
• Log P: 3.8941493
• 摩尔折射率: 113.878 cm^3
• 极化性: 42.25611 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.46
• LOG S: -4.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6