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

• ChemBase ID: 558247
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c1(nc2c(cc1CN(C(=O)C1OCCC1)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc3OCOc3cc2cc1CN(C(=O)C1CCCO1)C1CC1)OC
• InChI: InChI=1S/C27H28N2O6/c1-31-19-7-8-22(32-2)20(12-19)26-17(10-16-11-24-25(35-15-34-24)13-21(16)28-26)14-29(18-5-6-18)27(30)23-4-3-9-33-23/h7-8,10-13,18,23H,3-6,9,14-15H2,1-2H3
• InChIKey: DMGMVSGWWKXHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.876657
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.547708
• LogD (pH = 7.4): 3.5493343
• Log P: 3.549355
• Molar Refractivity: 127.2016 cm^3
• Polarizability: 52.399574 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.37
• LOG S: -2.6
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 5