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

• ChemBase ID: 435774
• Molecular Formular: C23H29ClN4O3
• Molecular Mass: 444.95436
• Monoisotopic Mass: 444.19281849
• SMILES: c1(c2c(n(n1)CC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29ClN4O3/c1-2-28-20-5-4-18(27-9-12-31-21-6-3-17(24)13-16(21)15-27)14-19(20)22(25-28)23(29)26-7-10-30-11-8-26/h3,6,13,18H,2,4-5,7-12,14-15H2,1H3
• InChIKey: DMWBMTWASFSVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-ethyl-3-(morpholine-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-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[1-ethyl-3-(4-morpholinylcarbonyl)-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): 1.113212
• LogD (pH = 7.4): 2.56941
• Log P: 2.7609537
• Molar Refractivity: 132.1059 cm^3
• Polarizability: 45.880043 Å^3
• Polar Surface Area: 59.83 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: 2.4
• LOG S: -3.76
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2