N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 717823
• Molecular Formular: C24H26N2O5S
• Molecular Mass: 454.53864
• Monoisotopic Mass: 454.15624294
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)C1CCCO1)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C24H26N2O5S/c1-28-8-4-7-26(24(27)19-5-2-9-29-19)14-17-11-16-12-20-21(31-15-30-20)13-18(16)25-23(17)22-6-3-10-32-22/h3,6,10-13,19H,2,4-5,7-9,14-15H2,1H3
• InChIKey: CWMDTCVMPVIGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-(3-methoxypropyl)-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.90767
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1883118
• LogD (pH = 7.4): 3.189253
• Log P: 3.1892653
• Molar Refractivity: 119.8628 cm^3
• Polarizability: 49.288387 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -2.79
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 7