[2-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(3,4-dimethoxyphenyl)-7-methoxyquinolin-3-yl]methyl})amine

• ChemBase ID: 753135
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n1c(c(cc2c1cc(cc2)OC)CNCCc1nc2c([nH]1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCc1nc2c([nH]1)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H28N4O3/c1-33-21-10-8-18-14-20(17-29-13-12-27-30-22-6-4-5-7-23(22)31-27)28(32-24(18)16-21)19-9-11-25(34-2)26(15-19)35-3/h4-11,14-16,29H,12-13,17H2,1-3H3,(H,30,31)
• InChIKey: NGWDTGDZFILKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(3,4-dimethoxyphenyl)-7-methoxyquinolin-3-yl]methyl})amine
• IUPAC Traditional name: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(3,4-dimethoxyphenyl)-7-methoxyquinolin-3-yl]methyl})amine
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-{[2-(3,4-dimethoxyphenyl)-7-methoxy-3-quinolinyl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439237
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0353568
• LogD (pH = 7.4): 2.3301806
• Log P: 4.570222
• Molar Refractivity: 134.9306 cm^3
• Polarizability: 56.43794 Å^3
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.5
• LOG S: -5.0
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 6