5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 591056
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C1(c2c(NC(=O)C1)cc1c(c2)cn[nH]1)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1C1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C20H19N3O4/c1-25-17-9-19-18(26-3-2-4-27-19)6-14(17)12-7-20(24)22-16-8-15-11(5-13(12)16)10-21-23-15/h5-6,8-10,12H,2-4,7H2,1H3,(H,21,23)(H,22,24)
• InChIKey: ZIKMGYBKTJJZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: 5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6759037
• LogD (pH = 7.4): 1.6759138
• Log P: 1.6759248
• Molar Refractivity: 101.1306 cm^3
• Polarizability: 38.886578 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -4.08
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 2