5,6-dimethyl-1-{[3-(1,2-oxazinane-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 555400
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)N1CCCCO1
• InChI: InChI=1S/C18H21N5O2/c1-12-7-15-17(8-13(12)2)22(11-19-15)10-14-9-16(21-20-14)18(24)23-5-3-4-6-25-23/h7-9,11H,3-6,10H2,1-2H3,(H,20,21)
• InChIKey: DIAKPFNACSNRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-{[3-(1,2-oxazinane-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethyl-1-{[5-(1,2-oxazinane-2-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• Synonyms: 5,6-dimethyl-1-{[3-(1,2-oxazinan-2-ylcarbonyl)-1H-pyrazol-5-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.280623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1121032
• LogD (pH = 7.4): 2.6750166
• Log P: 2.6994243
• Molar Refractivity: 95.5161 cm^3
• Polarizability: 36.50278 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.47
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3