3-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 362310
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1CC(C1)c1ccncc1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)c(=O)o2)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H15N3O3/c1-19-14-8-12(2-3-15(14)23-17(19)22)16(21)20-9-13(10-20)11-4-6-18-7-5-11/h2-8,13H,9-10H2,1H3
• InChIKey: XMBYGZDQJMYMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1,3-benzoxazol-2-one
• Synonyms: 3-methyl-5-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: -0.46
• LOG S: -1.07

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6632455
• LogD (pH = 7.4): 0.7758733
• Log P: 0.777575
• Molar Refractivity: 83.5028 cm^3
• Polarizability: 31.495106 Å^3
• Polar Surface Area: 62.74 Å^2