7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 443418
• Molecular Formular: C26H23N3O2S
• Molecular Mass: 441.54472
• Monoisotopic Mass: 441.15109799
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H23N3O2S/c1-30-23-14-18(26-28-22-8-4-5-9-24(22)32-26)12-19-15-29(10-11-31-25(19)23)16-20-13-17-6-2-3-7-21(17)27-20/h2-9,12-14,27H,10-11,15-16H2,1H3
• InChIKey: ATAGZTUFSZHKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.106826
• LogD (pH = 7.4): 5.256185
• Log P: 5.3360076
• Molar Refractivity: 137.307 cm^3
• Polarizability: 52.12792 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.53
• LOG S: -6.15
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3