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

• ChemBase ID: 666455
• Molecular Formular: C23H21NO3S
• Molecular Mass: 391.48274
• Monoisotopic Mass: 391.12421454
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)Cc2cocc2)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cocc1)c1csc2c1cccc2
• InChI: InChI=1S/C23H21NO3S/c1-25-21-11-17(20-15-28-22-5-3-2-4-19(20)22)10-18-13-24(7-9-27-23(18)21)12-16-6-8-26-14-16/h2-6,8,10-11,14-15H,7,9,12-13H2,1H3
• InChIKey: QEULJOUTGSGLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.296895
• LogD (pH = 7.4): 4.6673765
• Log P: 4.815744
• Molar Refractivity: 111.1604 cm^3
• Polarizability: 45.28534 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.55
• LOG S: -4.4
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3