7-(1,3-benzothiazol-2-yl)-4-(furan-2-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 554204
• Molecular Formular: C22H18N2O4S
• Molecular Mass: 406.45432
• Monoisotopic Mass: 406.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)c1occc1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H18N2O4S/c1-26-18-12-14(21-23-16-5-2-3-7-19(16)29-21)11-15-13-24(8-10-28-20(15)18)22(25)17-6-4-9-27-17/h2-7,9,11-12H,8,10,13H2,1H3
• InChIKey: FBRJRSRXNVEHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.733942
• LogD (pH = 7.4): 3.7340848
• Log P: 3.7340868
• Molar Refractivity: 119.063 cm^3
• Polarizability: 43.180367 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.16
• LOG S: -4.57
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2