N-[(7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide

• ChemBase ID: 395695
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: n12c(nnc1CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2)CNC(=O)C1COCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCn2c(CC1)nnc2CNC(=O)C1CCOC1
• InChI: InChI=1S/C27H33N5O4/c1-34-24-15-21(7-8-23(24)36-18-20-5-3-2-4-6-20)17-31-11-9-25-29-30-26(32(25)13-12-31)16-28-27(33)22-10-14-35-19-22/h2-8,15,22H,9-14,16-19H2,1H3,(H,28,33)
• InChIKey: HPXPXYJIVCNZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[(7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• Synonyms: N-({7-[4-(benzyloxy)-3-methoxybenzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056917
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.87772787
• LogD (pH = 7.4): 0.87053984
• Log P: 1.481781
• Molar Refractivity: 138.1173 cm^3
• Polarizability: 52.558315 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.95
• LOG S: -3.79
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 8