8-(4-chloro-1-methyl-1H-indazol-3-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 691011
• Molecular Formular: C18H14ClN3O3
• Molecular Mass: 355.77506
• Monoisotopic Mass: 355.072369
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2c(NC(=O)C1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H14ClN3O3/c1-22-13-4-2-3-11(19)17(13)18(21-22)10-6-16(23)20-12-7-15-14(5-9(10)12)24-8-25-15/h2-5,7,10H,6,8H2,1H3,(H,20,23)
• InChIKey: LXQWGGMFRJPFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chloro-1-methyl-1H-indazol-3-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 8-(4-chloro-1-methylindazol-3-yl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 8-(4-chloro-1-methyl-1H-indazol-3-yl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7413373
• LogD (pH = 7.4): 2.7413409
• Log P: 2.741341
• Molar Refractivity: 104.2344 cm^3
• Polarizability: 36.33916 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.06
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1