3-[2-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase ID: 741488
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(C(C1)(C)C)(CNC(=O)Nc1c(CCC(=O)NC)cccc1)c1ccccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-22(2)15-23(22,18-10-5-4-6-11-18)16-25-21(28)26-19-12-8-7-9-17(19)13-14-20(27)24-3/h4-12H,13-16H2,1-3H3,(H,24,27)(H2,25,26,28)
• InChIKey: QEDDLTXVXGKGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC Traditional name: 3-[2-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• Synonyms: 3-{2-[({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284407
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.4795854
• LogD (pH = 7.4): 3.479585
• Log P: 3.4795854
• Molar Refractivity: 112.5807 cm^3
• Polarizability: 42.990574 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.45
• LOG S: -4.91
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7