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

• ChemBase ID: 400127
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: N1(C(=O)Cn2ncnc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C22H24N6O3/c29-21-13-27(22(30)14-28-17-24-16-25-28)12-20(31-15-19-7-4-8-23-9-19)11-26(21)10-18-5-2-1-3-6-18/h1-9,16-17,20H,10-15H2
• InChIKey: MEYCNHAWIYKRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.399101
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.036439832
• LogD (pH = 7.4): 0.023084383
• Log P: 0.02391231
• Molar Refractivity: 125.3489 cm^3
• Polarizability: 43.521362 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: 2.31
• LOG S: -1.34
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7