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

• ChemBase ID: 318012
• Molecular Formular: C23H32N6O3
• Molecular Mass: 440.53858
• Monoisotopic Mass: 440.25358891
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C23H32N6O3/c1-17-25-18(2)29(26-17)15-22(30)27-12-21(32-16-19-7-6-10-24-11-19)13-28(23(31)14-27)20-8-4-3-5-9-20/h6-7,10-11,20-21H,3-5,8-9,12-16H2,1-2H3
• InChIKey: MHYCTJVAIATEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41258
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6953215
• LogD (pH = 7.4): 0.75589305
• Log P: 0.75673443
• Molar Refractivity: 130.8156 cm^3
• Polarizability: 45.94416 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.13
• LOG S: -2.36
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6