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

• ChemBase ID: 831505
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C21H23N3O3S/c1-8-28-13-15(1)21-17(12-22-2-3-24-4-6-25-7-5-24)9-16-10-19-20(27-14-26-19)11-18(16)23-21/h1,8-11,13,22H,2-7,12,14H2
• InChIKey: JHPKIQMXZHISBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-yl)ethyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC Traditional name: [2-(morpholin-4-yl)ethyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• Synonyms: 2-(4-morpholinyl)-N-{[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.29777643
• LogD (pH = 7.4): 0.8212251
• Log P: 2.9261444
• Molar Refractivity: 107.9578 cm^3
• Polarizability: 44.92102 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.38
• LOG S: -1.91
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 6