7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 703933
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)OC)ccc3OCC2)[nH]nc2c1CCCC2
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc2c1CCCC2)C1CCCCC1
• InChI: InChI=1S/C25H33N3O3/c1-30-24(17-7-3-2-4-8-17)18-11-12-22-19(15-18)16-28(13-14-31-22)25(29)23-20-9-5-6-10-21(20)26-27-23/h11-12,15,17,24H,2-10,13-14,16H2,1H3,(H,26,27)
• InChIKey: NHHNQBPMLSFFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.305727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.266596
• LogD (pH = 7.4): 4.2666435
• Log P: 4.2666974
• Molar Refractivity: 121.6422 cm^3
• Polarizability: 46.211388 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.86
• LOG S: -5.89
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3