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

• ChemBase ID: 703037
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCC1)cccc3)C2)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCOc2c(C1)cccc2)C)N1CCCCCC1
• InChI: InChI=1S/C24H32N4O2/c1-26-21-11-10-19(28-14-15-30-22-9-5-4-8-18(22)17-28)16-20(21)23(25-26)24(29)27-12-6-2-3-7-13-27/h4-5,8-9,19H,2-3,6-7,10-17H2,1H3
• InChIKey: BUXWIRXXXZTIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[3-(1-azepanylcarbonyl)-1-methyl-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): 0.9428468
• LogD (pH = 7.4): 2.6929457
• Log P: 3.3135362
• Molar Refractivity: 130.221 cm^3
• Polarizability: 45.129684 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -4.18
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2