N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methoxyquinoline-4-carboxamide

• ChemBase ID: 859316
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1nc2c(n1CCCNC(=O)c1c3c(nc(c1)OC)cccc3)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c1-27-19-13-15(14-7-2-3-8-16(14)22-19)20(26)21-11-6-12-25-18-10-5-4-9-17(18)23-24-25/h2-5,7-10,13H,6,11-12H2,1H3,(H,21,26)
• InChIKey: KLPZHUSWYHFIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methoxyquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-methoxyquinoline-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methoxyquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9553833
• LogD (pH = 7.4): 2.955396
• Log P: 2.9553962
• Molar Refractivity: 112.9016 cm^3
• Polarizability: 40.872 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -5.19
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6