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

• ChemBase ID: 330406
• Molecular Formular: C20H17N3O3S
• Molecular Mass: 379.43228
• Monoisotopic Mass: 379.09906242
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1oncc1)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1cccs1)Cc1ccno1
• InChI: InChI=1S/C20H17N3O3S/c1-23(11-15-4-5-21-26-15)10-14-7-13-8-17-18(25-12-24-17)9-16(13)22-20(14)19-3-2-6-27-19/h2-9H,10-12H2,1H3
• InChIKey: YJQFVCARDHVEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2062248
• LogD (pH = 7.4): 2.944169
• Log P: 3.514774
• Molar Refractivity: 101.8751 cm^3
• Polarizability: 41.635468 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: 3.42
• LOG S: -3.88
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5