4-methyl-3-{[methyl({[3-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-N-(propan-2-yl)benzamide

• ChemBase编号: 698901
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(Nc1cc(C(=O)NC(C)C)ccc1C)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1cc(ccc1C)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H27N3O2S/c1-14(2)22-20(25)17-10-9-15(3)19(12-17)23-21(26)24(4)13-16-7-6-8-18(11-16)27-5/h6-12,14H,13H2,1-5H3,(H,22,25)(H,23,26)
• InChIKey: CVHQXZUXUONQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{[methyl({[3-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-4-methyl-3-{[methyl({[3-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}benzamide
• 别名: N-isopropyl-4-methyl-3-[({methyl[3-(methylthio)benzyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.217516
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0385737
• LogD (pH = 7.4): 4.0385733
• Log P: 4.0385737
• 摩尔折射率: 114.9463 cm^3
• 极化性: 42.7787 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: 3.55
• LOG S: -5.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6