N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 570317
• Molecular Formular: C27H27N5O2
• Molecular Mass: 453.53558
• Monoisotopic Mass: 453.21647513
• SMILES: c1(c2c(CN(Cc3cc4c(OCC4)cc3)CC2)cnc1C)CNC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1c(C)ncc2c1CCN(C2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H27N5O2/c1-17-23(13-29-27(33)20-3-4-24-25(11-20)31-16-30-24)22-6-8-32(15-21(22)12-28-17)14-18-2-5-26-19(10-18)7-9-34-26/h2-5,10-12,16H,6-9,13-15H2,1H3,(H,29,33)(H,30,31)
• InChIKey: GZSOHACEGMVNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.757422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.30164993
• LogD (pH = 7.4): 2.1358142
• Log P: 2.5599668
• Molar Refractivity: 132.2285 cm^3
• Polarizability: 51.009384 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.72
• LOG S: -5.3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5