7-chloro-4-(1,4-diazepane-1-carbonyl)-2-(furan-2-yl)-8-methylquinoline

• ChemBase ID: 670060
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: c12nc(cc(C(=O)N3CCCNCC3)c1ccc(c2C)Cl)c1occc1
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)Cl)c1ccco1)N1CCNCCC1
• InChI: InChI=1S/C20H20ClN3O2/c1-13-16(21)6-5-14-15(20(25)24-9-3-7-22-8-10-24)12-17(23-19(13)14)18-4-2-11-26-18/h2,4-6,11-12,22H,3,7-10H2,1H3
• InChIKey: OYVXEFADONXFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(1,4-diazepane-1-carbonyl)-2-(furan-2-yl)-8-methylquinoline
• IUPAC Traditional name: 7-chloro-4-(1,4-diazepane-1-carbonyl)-2-(furan-2-yl)-8-methylquinoline
• Synonyms: 7-chloro-4-(1,4-diazepan-1-ylcarbonyl)-2-(2-furyl)-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28480613
• LogD (pH = 7.4): 1.9176921
• Log P: 3.1637127
• Molar Refractivity: 101.473 cm^3
• Polarizability: 41.246536 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.22
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2