4-(5-methyl-1H-indazole-3-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 530272
• Molecular Formular: C26H26N4O2S
• Molecular Mass: 458.57524
• Monoisotopic Mass: 458.17764709
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1Cc2c(scc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C26H26N4O2S/c1-17-2-4-22-21(12-17)25(28-27-22)26(31)30-9-10-32-23-5-3-18(13-20(23)16-30)14-29-8-6-24-19(15-29)7-11-33-24/h2-5,7,11-13H,6,8-10,14-16H2,1H3,(H,27,28)
• InChIKey: FIKYJGHDLCEQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1H-indazole-3-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(5-methyl-1H-indazole-3-carbonyl)-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-4-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.382178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.28817
• LogD (pH = 7.4): 4.003876
• Log P: 4.5074887
• Molar Refractivity: 132.1861 cm^3
• Polarizability: 50.631 Å^3
• Polar Surface Area: 61.46 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: 4.95
• LOG S: -5.37
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3