N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

• ChemBase ID: 4925
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c1(cc2c(cc1)c(ccc2)C(=O)NC1CC1)Oc1c2c(ncc1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(ccnc2cc1OC)Oc1ccc2c(c1)cccc2C(=O)NC1CC1
• InChI: InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)
• InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
• IUPAC Traditional name: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
• Synonyms: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

Database IDs

• PubChem SID: 160968357; 99443745
• PubChem CID: 11441375

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.351248
• LogD (pH = 7.4): 3.8325229
• Log P: 3.8452027
• Molar Refractivity: 116.783 cm^3
• Polarizability: 47.463306 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.66
• LOG S: -5.36
• Solubility (Water): 1.80e-03 g/l

DETAILS

DrugBank - DB07274

Drug information: experimental