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

• ChemBase ID: 842810
• Molecular Formular: C24H31ClN4O2S
• Molecular Mass: 475.04654
• Monoisotopic Mass: 474.18562493
• SMILES: c1(c2c(n(n1)CCC)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOc2c(C1)cc(Cl)cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H31ClN4O2S/c1-2-7-29-21-5-4-19(28-8-11-31-22-6-3-18(25)14-17(22)16-28)15-20(21)23(26-29)24(30)27-9-12-32-13-10-27/h3,6,14,19H,2,4-5,7-13,15-16H2,1H3
• InChIKey: UMLWNHCFGMFCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-propyl-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-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[1-propyl-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): 2.2155113
• LogD (pH = 7.4): 3.6716354
• Log P: 3.863135
• Molar Refractivity: 142.9155 cm^3
• Polarizability: 50.06738 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.66
• LOG S: -5.65
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2