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

• ChemBase ID: 609374
• Molecular Formular: C25H24N2O4S
• Molecular Mass: 448.53406
• Monoisotopic Mass: 448.14567826
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)Cc1occc1
• Canonical SMILES: C1OCC(C1)Oc1cc(cc2c1OCCN(C2)Cc1ccco1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O4S/c1-2-6-23-21(5-1)26-25(32-23)17-12-18-14-27(15-19-4-3-9-29-19)8-11-30-24(18)22(13-17)31-20-7-10-28-16-20/h1-6,9,12-13,20H,7-8,10-11,14-16H2
• InChIKey: JAHAYPBVZAWTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2034335
• LogD (pH = 7.4): 4.2227373
• Log P: 4.2787175
• Molar Refractivity: 132.344 cm^3
• Polarizability: 49.19331 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -4.33
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5