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

• ChemBase ID: 698901
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{[methyl({[3-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-isopropyl-4-methyl-3-{[methyl({[3-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}benzamide
• Synonyms: N-isopropyl-4-methyl-3-[({methyl[3-(methylthio)benzyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0385737
• LogD (pH = 7.4): 4.0385733
• Log P: 4.0385737
• Molar Refractivity: 114.9463 cm^3
• Polarizability: 42.7787 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.55
• LOG S: -5.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6