7-chloro-4-[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 610986
• Molecular Formular: C23H29ClN4O2S
• Molecular Mass: 461.01996
• Monoisotopic Mass: 460.16997487
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H29ClN4O2S/c1-2-28-20-5-4-18(27-7-10-30-21-6-3-17(24)13-16(21)15-27)14-19(20)22(25-28)23(29)26-8-11-31-12-9-26/h3,6,13,18H,2,4-5,7-12,14-15H2,1H3
• InChIKey: FEOZJJFQLOKETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.692845
• LogD (pH = 7.4): 3.1490598
• Log P: 3.340613
• Molar Refractivity: 138.3915 cm^3
• Polarizability: 48.230335 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -5.21
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2