N-({7-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 604125
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c1(c2c(CN(Cc3c(c(OC)ccc3)O)CC2)cnc1C)CNC(=O)c1occc1
• Canonical SMILES: COc1cccc(c1O)CN1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C23H25N3O4/c1-15-19(12-25-23(28)21-7-4-10-30-21)18-8-9-26(14-17(18)11-24-15)13-16-5-3-6-20(29-2)22(16)27/h3-7,10-11,27H,8-9,12-14H2,1-2H3,(H,25,28)
• InChIKey: BHMRTPLIOQCQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({7-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-{[7-(2-hydroxy-3-methoxybenzyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.241834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39047858
• LogD (pH = 7.4): 1.357111
• Log P: 1.7283993
• Molar Refractivity: 114.3802 cm^3
• Polarizability: 43.13741 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.97
• LOG S: -3.61
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 5