methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1,2-oxazol-5-ylmethyl)amine

• ChemBase ID: 617897
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1oncc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)C)Cc1ccno1
• InChI: InChI=1S/C23H21N3O3/c1-15-4-3-5-16(8-15)23-18(12-26(2)13-19-6-7-24-29-19)9-17-10-21-22(28-14-27-21)11-20(17)25-23/h3-11H,12-14H2,1-2H3
• InChIKey: CFEVCQINYMWLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• IUPAC Traditional name: methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• Synonyms: (5-isoxazolylmethyl)methyl{[6-(3-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9048519
• LogD (pH = 7.4): 3.65077
• Log P: 4.2510476
• Molar Refractivity: 110.0264 cm^3
• Polarizability: 44.769012 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.05
• LOG S: -4.48
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5