6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-1,3-benzoxazole

• ChemBase ID: 467767
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C19H18N2O3/c1-12-20-16-7-6-14(11-18(16)24-12)19(22)21-9-8-17(21)13-4-3-5-15(10-13)23-2/h3-7,10-11,17H,8-9H2,1-2H3
• InChIKey: WICRQCZUUHLACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-1,3-benzoxazole
• Synonyms: 6-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2-methyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2559204
• LogD (pH = 7.4): 2.2559261
• Log P: 2.2559264
• Molar Refractivity: 89.678 cm^3
• Polarizability: 35.324528 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.82
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3