N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase ID: 397841
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(Cc2cc(C(=O)Nc3cc(c(cc3)OC)OC)ccc2)C(CCC1)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1cccc(c1)CN1CCCC1C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-5-11-23(15)14-16-7-4-8-17(12-16)21(24)22-18-9-10-19(25-2)20(13-18)26-3/h4,7-10,12-13,15H,5-6,11,14H2,1-3H3,(H,22,24)
• InChIKey: LRRGRFFNVGQJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• Synonyms: N-(3,4-dimethoxyphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52875054
• LogD (pH = 7.4): 2.249766
• Log P: 3.5135574
• Molar Refractivity: 105.0204 cm^3
• Polarizability: 39.815166 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.68
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6