1-({[4-(furan-2-yl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide

• ChemBase ID: 467637
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H23N3O3/c1-20-17(23)19(11-3-2-4-12-19)22-18(24)21-15-9-7-14(8-10-15)16-6-5-13-25-16/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: AAYUALLYQUBKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[4-(furan-2-yl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: 1-({[4-(furan-2-yl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide
• Synonyms: 1-[({[4-(2-furyl)phenyl]amino}carbonyl)amino]-N-methylcyclohexanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 2.89
• LOG S: -4.16
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.730693
• LogD (pH = 7.4): 2.7306924
• Log P: 2.730693
• Molar Refractivity: 95.879 cm^3
• Polarizability: 37.525448 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.104601
• H Acceptors: 2
• H Donor: 3