3-({[3-(benzyloxy)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide

• ChemBase ID: 638355
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cccc(c1)OCc1ccccc1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-15(12-19(24)21-2)23(3)20(25)22-17-10-7-11-18(13-17)26-14-16-8-5-4-6-9-16/h4-11,13,15H,12,14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: SVLWKUNTLFVUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(benzyloxy)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• IUPAC Traditional name: 3-({[3-(benzyloxy)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• Synonyms: 3-[({[3-(benzyloxy)phenyl]amino}carbonyl)(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.000259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4398692
• LogD (pH = 7.4): 2.4398682
• Log P: 2.4398692
• Molar Refractivity: 102.3886 cm^3
• Polarizability: 38.86636 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.88
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7