4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide

• ChemBase ID: 684170
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(noc2c1CCCC2)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C20H22N4O3/c1-24(11-17-14-4-2-3-5-19(14)27-23-17)10-13-9-18(25)15-8-12(20(21)26)6-7-16(15)22-13/h6-9H,2-5,10-11H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: AZOORHUEYYELKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.592762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8830774
• LogD (pH = 7.4): 2.0812418
• Log P: 2.0876825
• Molar Refractivity: 102.1052 cm^3
• Polarizability: 39.480625 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.2
• LOG S: -3.75
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5