N-methyl-2-{3-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 413445
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C1(NC(=O)Nc2cc(CC(=O)NC)ccc2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-3-7-17(11-15)14-21(9-10-21)24-20(26)23-18-8-4-6-16(12-18)13-19(25)22-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: ZZLPKYKIHHEXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: N-methyl-2-{3-[({1-[(3-methylphenyl)methyl]cyclopropyl}carbamoyl)amino]phenyl}acetamide
• Synonyms: N-methyl-2-{3-[({[1-(3-methylbenzyl)cyclopropyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4618845
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0714574
• LogD (pH = 7.4): 3.0714571
• Log P: 3.0714574
• Molar Refractivity: 104.0305 cm^3
• Polarizability: 39.226246 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.34
• LOG S: -3.76
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6