2-[3-({[(3-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 685551
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N(Cc1cc(ccc1)C)CC1OCCC1)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N(Cc1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C22H27N3O3/c1-16-5-2-7-18(11-16)14-25(15-20-9-4-10-28-20)22(27)24-19-8-3-6-17(12-19)13-21(23)26/h2-3,5-8,11-12,20H,4,9-10,13-15H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: ODLBHZSTXNJSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(3-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-[3-({[(3-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}amino)phenyl]acetamide
• Synonyms: 2-[3-({[(3-methylbenzyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.305626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.812052
• LogD (pH = 7.4): 2.8120515
• Log P: 2.812052
• Molar Refractivity: 110.4294 cm^3
• Polarizability: 41.75842 Å^3
• Polar Surface Area: 84.66 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: 1.48
• LOG S: -3.25
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7