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

• ChemBase ID: 392016
• Molecular Formular: C26H24ClNO6
• Molecular Mass: 481.92486
• Monoisotopic Mass: 481.12921517
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C26H24ClNO6/c1-30-21-6-4-19(27)13-20(21)17-11-18-14-28(7-8-32-26(18)24(12-17)31-2)25(29)10-16-3-5-22-23(9-16)34-15-33-22/h3-6,9,11-13H,7-8,10,14-15H2,1-2H3
• InChIKey: MTMVIPIWRSTLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2058415
• LogD (pH = 7.4): 4.2058415
• Log P: 4.2058415
• Molar Refractivity: 126.7223 cm^3
• Polarizability: 50.59056 Å^3
• Polar Surface Area: 66.46 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: 4.07
• LOG S: -4.89
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 3