1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyridin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 582551
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CCc1ncccc1)c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C30H29N3O3/c1-36-28-13-6-5-12-25(28)26-19-23-21-32(29(34)15-14-24-11-7-8-17-31-24)18-16-27(23)33(30(26)35)20-22-9-3-2-4-10-22/h2-13,17,19H,14-16,18,20-21H2,1H3
• InChIKey: ZJWKWZYSTYOMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyridin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyridin-2-yl)propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-benzyl-3-(2-methoxyphenyl)-6-[3-(2-pyridinyl)propanoyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9963505
• LogD (pH = 7.4): 3.041895
• Log P: 3.0425103
• Molar Refractivity: 141.2337 cm^3
• Polarizability: 53.7828 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -5.65
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6