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

• ChemBase ID: 438575
• Molecular Formular: C21H25N5O5
• Molecular Mass: 427.4537
• Monoisotopic Mass: 427.18556893
• SMILES: n12c(nnc1CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N5O5/c27-20(10-14-1-2-16-17(9-14)31-13-30-16)25-5-3-18-23-24-19(26(18)7-6-25)11-22-21(28)15-4-8-29-12-15/h1-2,9,15H,3-8,10-13H2,(H,22,28)
• InChIKey: LQOQHDAOLYTZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-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-(2H-1,3-benzodioxol-5-yl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• Synonyms: N-({7-[2-(1,3-benzodioxol-5-yl)acetyl]-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: 12.975098
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.96741104
• LogD (pH = 7.4): -0.9673568
• Log P: -0.9673551
• Molar Refractivity: 110.7257 cm^3
• Polarizability: 42.179787 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.41
• LOG S: -2.45
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 5