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

• ChemBase ID: 320436
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C26H31N5O2/c1-19-5-2-3-8-23(19)21-7-4-6-20(15-21)17-30-11-9-24-28-29-25(31(24)13-12-30)16-27-26(32)22-10-14-33-18-22/h2-8,15,22H,9-14,16-18H2,1H3,(H,27,32)
• InChIKey: LRFGBPJPFZXKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[3-(2-methylphenyl)phenyl]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-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• Synonyms: N-({7-[(2'-methyl-3-biphenylyl)methyl]-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: 13.274919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22084644
• LogD (pH = 7.4): 1.5419506
• Log P: 2.233297
• Molar Refractivity: 130.7557 cm^3
• Polarizability: 50.6349 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -4.24
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6