4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 438841
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C23H28N6O3/c1-17(2)11-27-12-19(32-16-18-6-5-9-24-10-18)13-28(14-22(27)30)23(31)15-29-25-20-7-3-4-8-21(20)26-29/h3-10,17,19H,11-16H2,1-2H3
• InChIKey: FAGJZGOIYZTAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[2-(1,2,3-benzotriazol-2-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-(2H-1,2,3-benzotriazol-2-ylacetyl)-1-isobutyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443867
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2555914
• LogD (pH = 7.4): 1.314914
• Log P: 1.3157393
• Molar Refractivity: 129.9412 cm^3
• Polarizability: 46.939617 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.05
• LOG S: -2.19
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6