2-({[2-(4-methoxyphenyl)phenyl]carbamoyl}amino)-N-methylpentanamide

• ChemBase ID: 464453
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O3/c1-4-7-18(19(24)21-2)23-20(25)22-17-9-6-5-8-16(17)14-10-12-15(26-3)13-11-14/h5-6,8-13,18H,4,7H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: ROOFMZWUEIGRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(4-methoxyphenyl)phenyl]carbamoyl}amino)-N-methylpentanamide
• IUPAC Traditional name: 2-({[2-(4-methoxyphenyl)phenyl]carbamoyl}amino)-N-methylpentanamide
• Synonyms: N~2~-{[(4'-methoxybiphenyl-2-yl)amino]carbonyl}-N~1~-methylnorvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872669
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0212128
• LogD (pH = 7.4): 3.0212114
• Log P: 3.0212128
• Molar Refractivity: 102.5162 cm^3
• Polarizability: 40.22271 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.96
• LOG S: -4.32
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7