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

• ChemBase ID: 552753
• Molecular Formular: C25H34ClN5O2
• Molecular Mass: 472.02276
• Monoisotopic Mass: 471.24010303
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C25H34ClN5O2/c1-3-31-22-7-6-20(30-13-14-33-23-8-5-19(26)15-18(23)17-30)16-21(22)24(27-31)25(32)29-10-4-9-28(2)11-12-29/h5,8,15,20H,3-4,6-7,9-14,16-17H2,1-2H3
• InChIKey: GROKIOYOCMEPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-ethyl-3-(4-methyl-1,4-diazepane-1-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-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9156769
• LogD (pH = 7.4): 2.23505
• Log P: 2.8865333
• Molar Refractivity: 143.9469 cm^3
• Polarizability: 50.368134 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.62
• LOG S: -3.46
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 2