2-methoxy-N-[3-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]benzamide

• ChemBase ID: 341908
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)C(CN(C(C)C)C)C)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)C(CN(C(C)C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)25(4)14-16(3)21(26)23-17-9-8-10-18(13-17)24-22(27)19-11-6-7-12-20(19)28-5/h6-13,15-16H,14H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: HADNXCFPHCPBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]benzamide
• IUPAC Traditional name: N-[3-(2-{[isopropyl(methyl)amino]methyl}propanamido)phenyl]-2-methoxybenzamide
• Synonyms: N-[3-({3-[isopropyl(methyl)amino]-2-methylpropanoyl}amino)phenyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.014004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13276567
• LogD (pH = 7.4): 1.0649631
• Log P: 3.5900502
• Molar Refractivity: 114.788 cm^3
• Polarizability: 42.90998 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.8
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8