1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyridin-2-yl)ethan-1-ol

• ChemBase ID: 773807
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c(cc(o1)CN(c1nc(C(O)C)ccc1)C)c1ccccc1
• Canonical SMILES: CN(c1cccc(n1)C(O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-13(22)16-9-6-10-18(19-16)21(2)12-15-11-17(20-23-15)14-7-4-3-5-8-14/h3-11,13,22H,12H2,1-2H3
• InChIKey: MDGCUKKHBPDZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyridin-2-yl)ethanol
• Synonyms: 1-(6-{methyl[(3-phenyl-5-isoxazolyl)methyl]amino}-2-pyridinyl)ethanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.157415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8309512
• LogD (pH = 7.4): 3.3688562
• Log P: 3.3830564
• Molar Refractivity: 90.1271 cm^3
• Polarizability: 35.08269 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.1