9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 763299
• Molecular Formular: C28H27N3O3S
• Molecular Mass: 485.59728
• Monoisotopic Mass: 485.17731274
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)C
• InChI: InChI=1S/C28H27N3O3S/c1-18-14-23(30(2)29-18)28(32)31-11-12-33-27-21(17-31)15-20(26-8-5-13-35-26)16-25(27)34-24-10-9-19-6-3-4-7-22(19)24/h3-8,13-16,24H,9-12,17H2,1-2H3
• InChIKey: PCBRQBBCKYLIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(2,5-dimethylpyrazole-3-carbonyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.681027
• LogD (pH = 7.4): 4.6811447
• Log P: 4.681146
• Molar Refractivity: 148.0917 cm^3
• Polarizability: 53.143417 Å^3
• Polar Surface Area: 56.59 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: 5.9
• LOG S: -7.74
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4