N-(butan-2-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 358001
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NC(CC)C)CCC1=O
• Canonical SMILES: CCC(NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H30N2O4/c1-5-14(2)21-18(23)8-10-20(11-9-19(24)22-20)13-15-6-7-16(25-3)17(12-15)26-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: ZYBJHKPHXWNRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(sec-butyl)propanamide
• Synonyms: N-(sec-butyl)-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.818014
• LogD (pH = 7.4): 1.8180143
• Log P: 1.8180144
• Molar Refractivity: 100.061 cm^3
• Polarizability: 39.16021 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -1.99
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6