7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 546901
• Molecular Formular: C29H28N2O6S
• Molecular Mass: 532.60742
• Monoisotopic Mass: 532.16680763
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1c(cc(cc1)OC)OC)C2
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C29H28N2O6S/c1-33-20-7-8-22(24(15-20)34-2)29(32)31-10-12-36-27-19(16-31)13-18(14-25(27)37-21-9-11-35-17-21)28-30-23-5-3-4-6-26(23)38-28/h3-8,13-15,21H,9-12,16-17H2,1-2H3
• InChIKey: MJGPBERINQMLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxybenzoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.259579
• LogD (pH = 7.4): 4.259722
• Log P: 4.259724
• Molar Refractivity: 153.2086 cm^3
• Polarizability: 56.8364 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.97
• LOG S: -5.34
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 4