7-(1,3-benzothiazol-2-yl)-4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 757609
• Molecular Formular: C26H26N2O4S
• Molecular Mass: 462.56064
• Monoisotopic Mass: 462.16132832
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C26H26N2O4S/c1-29-20-8-9-22(30-2)18(13-20)15-28-10-11-32-25-19(16-28)12-17(14-23(25)31-3)26-27-21-6-4-5-7-24(21)33-26/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: DGCYWFRPEOUVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(2,5-dimethoxybenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0585775
• LogD (pH = 7.4): 4.9612517
• Log P: 5.001902
• Molar Refractivity: 139.2694 cm^3
• Polarizability: 51.884647 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.55
• LOG S: -4.6
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 3