1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 633713
• Molecular Formular: C23H22ClNO4S
• Molecular Mass: 443.94308
• Monoisotopic Mass: 443.09580687
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccsc1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H22ClNO4S/c1-27-20-4-3-18(24)12-19(20)16-10-17-13-25(22(26)9-15-5-8-30-14-15)6-7-29-23(17)21(11-16)28-2/h3-5,8,10-12,14H,6-7,9,13H2,1-2H3
• InChIKey: ZVORZECUJRZVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.36305
• LogD (pH = 7.4): 4.36305
• Log P: 4.36305
• Molar Refractivity: 118.0612 cm^3
• Polarizability: 46.77263 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -5.53
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3