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

• ChemBase ID: 585684
• Molecular Formular: C25H24N2O3S
• Molecular Mass: 432.53466
• Monoisotopic Mass: 432.15076364
• SMILES: n1c(sc2c1cccc2)CN1Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1nc2c(s1)cccc2)c1ccccc1OC
• InChI: InChI=1S/C25H24N2O3S/c1-28-21-9-5-3-7-19(21)17-13-18-15-27(11-12-30-25(18)22(14-17)29-2)16-24-26-20-8-4-6-10-23(20)31-24/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: PFKKMJJERFKDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.67
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 4.64

JChem

• Molar Refractivity: 122.1678 cm^3
• Polarizability: 50.076317 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8811219
• LogD (pH = 7.4): 4.811327
• Log P: 4.8551946