N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase ID: 714275
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CC(C1)c1cnccc1)cc2)C)C
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C19H20N4O3/c1-12-18(24)22(2)16-8-15(5-6-17(16)26-12)21-19(25)23-10-14(11-23)13-4-3-7-20-9-13/h3-9,12,14H,10-11H2,1-2H3,(H,21,25)
• InChIKey: IAHQTZPJTLMWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-pyridin-3-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73823017
• LogD (pH = 7.4): 0.8216468
• Log P: 0.8228511
• Molar Refractivity: 97.0189 cm^3
• Polarizability: 36.52237 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -1.11
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2