5-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide

• ChemBase ID: 772254
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC(c2cc(c(cc2)C)C)CC)c1)OC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)NC(=O)Nc1ccc(c(c1)C(=O)NC)OC
• InChI: InChI=1S/C21H27N3O3/c1-6-18(15-8-7-13(2)14(3)11-15)24-21(26)23-16-9-10-19(27-5)17(12-16)20(25)22-4/h7-12,18H,6H2,1-5H3,(H,22,25)(H2,23,24,26)
• InChIKey: PMSLWHFUUCVXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• IUPAC Traditional name: 5-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• Synonyms: 5-[({[1-(3,4-dimethylphenyl)propyl]amino}carbonyl)amino]-2-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7081451
• LogD (pH = 7.4): 3.7081447
• Log P: 3.7081451
• Molar Refractivity: 108.5705 cm^3
• Polarizability: 40.33762 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.22
• LOG S: -4.64
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6