3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide

• ChemBase ID: 522802
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N(C(=O)CCNC1CC(CCC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC1CCCC(C1)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2)11-6-7-14(13-18)19-12-10-17(21)20-15-8-4-5-9-16(15)22-3/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3,(H,20,21)
• InChIKey: QBLJBHNHQWIRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide
• Synonyms: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.455866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03976931
• LogD (pH = 7.4): 0.5659978
• Log P: 3.185085
• Molar Refractivity: 90.2558 cm^3
• Polarizability: 35.101685 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.37
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6