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

• ChemBase ID: 817352
• Molecular Formular: C27H24N2O5S
• Molecular Mass: 488.55486
• Monoisotopic Mass: 488.14059288
• SMILES: c1(nc2c(cc1CN(C(=O)c1sccc1)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc3OCOc3cc2cc1CN(C(=O)c1cccs1)C1CC1)OC
• InChI: InChI=1S/C27H24N2O5S/c1-31-19-7-8-22(32-2)20(12-19)26-17(10-16-11-23-24(34-15-33-23)13-21(16)28-26)14-29(18-5-6-18)27(30)25-4-3-9-35-25/h3-4,7-13,18H,5-6,14-15H2,1-2H3
• InChIKey: FLMMGEPUFSTNGV-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}thiophene-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.871132
• LogD (pH = 7.4): 4.872758
• Log P: 4.8727784
• Molar Refractivity: 131.0223 cm^3
• Polarizability: 53.11303 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.25
• LOG S: -3.91
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5