4,6-dimethyl-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 348650
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H22N4O3/c1-12-9-13(2)19-16(22)15(12)17(23)20-6-4-8-24-14(10-20)11-21-7-3-5-18-21/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,19,22)
• InChIKey: NAFIQRQNJUGHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17937514
• LogD (pH = 7.4): -0.17933524
• Log P: -0.17924422
• Molar Refractivity: 102.4388 cm^3
• Polarizability: 34.121857 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.65
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 3