4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1,4-oxazepan-6-ol

• ChemBase ID: 503495
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-20(14-6-3-2-4-7-14)17-16(8-5-9-19-17)18(23)21-10-11-24-13-15(22)12-21/h5,8-9,14-15,22H,2-4,6-7,10-13H2,1H3
• InChIKey: WAXLPRAGHVWESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1,4-oxazepan-6-ol
• Synonyms: 4-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078378
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5636897
• LogD (pH = 7.4): 1.7043512
• Log P: 1.7065023
• Molar Refractivity: 93.5662 cm^3
• Polarizability: 35.37772 Å^3
• Polar Surface Area: 65.9 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: 0.63
• LOG S: -2.17
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3