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

• ChemBase ID: 363991
• Molecular Formular: C22H27ClN4O2S
• Molecular Mass: 446.99338
• Monoisotopic Mass: 446.1543248
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H27ClN4O2S/c1-25-19-4-3-17(27-6-9-29-20-5-2-16(23)12-15(20)14-27)13-18(19)21(24-25)22(28)26-7-10-30-11-8-26/h2,5,12,17H,3-4,6-11,13-14H2,1H3
• InChIKey: LCSRHIRODOAIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-methyl-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-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[1-methyl-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): 1.3342439
• LogD (pH = 7.4): 2.7915876
• Log P: 2.983805
• Molar Refractivity: 133.6429 cm^3
• Polarizability: 46.394108 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: 2.61
• LOG S: -4.97
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2