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

• ChemBase ID: 422365
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)Nc2cc3N(C(=O)COc3cc2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H21N3O4/c1-22-17-11-14(6-7-18(17)27-12-19(22)24)21-20(25)23-9-8-16(23)13-4-3-5-15(10-13)26-2/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,21,25)
• InChIKey: ADZUUBAQQWRARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.633604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4852006
• LogD (pH = 7.4): 1.4852004
• Log P: 1.4852006
• Molar Refractivity: 100.9165 cm^3
• Polarizability: 38.09661 Å^3
• Polar Surface Area: 71.11 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: 1.67
• LOG S: -3.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3