2-methoxy-5-({methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}amino)benzamide

• ChemBase ID: 539524
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N)cc(NC(=O)N(CC2CN(c3ccccc3)CC2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O3/c1-24(13-15-10-11-25(14-15)17-6-4-3-5-7-17)21(27)23-16-8-9-19(28-2)18(12-16)20(22)26/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: MCIUUNJQJAWFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-methoxy-5-({methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}amino)benzamide
• Synonyms: 2-methoxy-5-[({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1829405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8417475
• LogD (pH = 7.4): 1.9909701
• Log P: 1.9932469
• Molar Refractivity: 111.0005 cm^3
• Polarizability: 40.915478 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.46
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6