N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 760848
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H23N3O2/c1-13-17(16-8-9-21-10-15(16)11-22-13)12-23-20(24)19-7-6-14-4-2-3-5-18(14)25-19/h2-5,11,19,21H,6-10,12H2,1H3,(H,23,24)
• InChIKey: LNQJYSVBFKQGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3857362
• LogD (pH = 7.4): 0.14650194
• Log P: 1.643113
• Molar Refractivity: 96.5854 cm^3
• Polarizability: 37.385044 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -1.21
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3