N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 762416
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)CC4=CCCCC4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)CC1=CCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-16-22(14-26-24(29)20-9-11-30-17(20)2)21-8-10-27(15-19(21)13-25-16)23(28)12-18-6-4-3-5-7-18/h6,9,11,13H,3-5,7-8,10,12,14-15H2,1-2H3,(H,26,29)
• InChIKey: YHKBNAAROVDZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide
• Synonyms: N-{[7-(1-cyclohexen-1-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9594245
• LogD (pH = 7.4): 2.1275704
• Log P: 2.1302438
• Molar Refractivity: 117.4942 cm^3
• Polarizability: 43.860394 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -5.75
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5