2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 536322
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c1-4-25-28(26(32)19-21(2)31(25)20-24-13-8-9-15-27(24)34-3)29(33)30-17-10-14-23(16-18-30)22-11-6-5-7-12-22/h5-9,11-13,15,19,23H,4,10,14,16-18,20H2,1-3H3
• InChIKey: NVHLTJKNNSHWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-(4-phenylazepane-1-carbonyl)pyridin-4-one
• Synonyms: 2-ethyl-1-(2-methoxybenzyl)-6-methyl-3-[(4-phenyl-1-azepanyl)carbonyl]-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0936775
• LogD (pH = 7.4): 5.09368
• Log P: 5.09368
• Molar Refractivity: 139.2256 cm^3
• Polarizability: 52.389416 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -5.47
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4