2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase ID: 764746
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c12c(c(cc(n1)CN1CCN(C(=O)C3CCC3)CCC1)O)c(ccc2C)C
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C22H29N3O2/c1-15-7-8-16(2)21-20(15)19(26)13-18(23-21)14-24-9-4-10-25(12-11-24)22(27)17-5-3-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,23,26)
• InChIKey: GUAIBEFNMBSXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• Synonyms: 2-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.35574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2955036
• LogD (pH = 7.4): 3.1936958
• Log P: 3.2353852
• Molar Refractivity: 107.25 cm^3
• Polarizability: 42.619972 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -4.93
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3