2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenol

• ChemBase ID: 452889
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(onc(c1)C)CN(Cc1cc(c2ncccc2)ccc1O)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-9-16(23-20-13)12-21(2)11-15-10-14(6-7-18(15)22)17-5-3-4-8-19-17/h3-10,22H,11-12H2,1-2H3
• InChIKey: RJKPVTRMCNJVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenol
• IUPAC Traditional name: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenol
• Synonyms: 2-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-4-(2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6189556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15594926
• LogD (pH = 7.4): 1.8448471
• Log P: 2.0595088
• Molar Refractivity: 89.7125 cm^3
• Polarizability: 35.37469 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.18
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5