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

• ChemBase ID: 395927
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: n12c(nnc1CCN(C(=O)c1c(c(ccc1)C)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C21H27N5O3/c1-14-4-3-5-17(15(14)2)21(28)25-8-6-18-23-24-19(26(18)10-9-25)12-22-20(27)16-7-11-29-13-16/h3-5,16H,6-13H2,1-2H3,(H,22,27)
• InChIKey: GHYPJDZLQGHOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,3-dimethylbenzoyl)-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-(2,3-dimethylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[7-(2,3-dimethylbenzoyl)-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: 12.888157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45603272
• LogD (pH = 7.4): 0.45608687
• Log P: 0.45608884
• Molar Refractivity: 110.9898 cm^3
• Polarizability: 41.11585 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.76
• LOG S: -3.99
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4