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

• ChemBase ID: 333340
• Molecular Formular: C24H21ClN2O5
• Molecular Mass: 452.88694
• Monoisotopic Mass: 452.11389946
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1ccc(cn1)Cl
• InChI: InChI=1S/C24H21ClN2O5/c1-29-22-11-16(19-4-3-18(25)12-26-19)10-17-13-27(6-7-30-24(17)22)23(28)9-15-2-5-20-21(8-15)32-14-31-20/h2-5,8,10-12H,6-7,9,13-14H2,1H3
• InChIKey: MBRBWRFJWVDLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5312347
• LogD (pH = 7.4): 3.5316849
• Log P: 3.5316906
• Molar Refractivity: 117.7302 cm^3
• Polarizability: 47.198303 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.42
• LOG S: -4.35
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3