1-benzyl-N3-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 765799
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)C
• InChI: InChI=1S/C30H29N3O4/c1-19(21-8-9-23-15-25(37-2)13-10-22(23)14-21)31-29(35)26-17-33(16-20-6-4-3-5-7-20)18-27(28(26)34)30(36)32-24-11-12-24/h3-10,13-15,17-19,24H,11-12,16H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: UPKWDSXNRQKMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-N'-[1-(6-methoxy-2-naphthyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8276436
• LogD (pH = 7.4): 3.8276439
• Log P: 3.8276439
• Molar Refractivity: 142.2661 cm^3
• Polarizability: 55.56699 Å^3
• Polar Surface Area: 87.74 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: 2.62
• LOG S: -7.88
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7