1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 639857
• Molecular Formular: C24H25NO5S
• Molecular Mass: 439.524
• Monoisotopic Mass: 439.14534391
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccsc1)c1c(OC)cccc1OC
• InChI: InChI=1S/C24H25NO5S/c1-27-19-5-4-6-20(28-2)23(19)17-12-18-14-25(22(26)11-16-7-10-31-15-16)8-9-30-24(18)21(13-17)29-3/h4-7,10,12-13,15H,8-9,11,14H2,1-3H3
• InChIKey: HVZKPVUJEZYJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -4.25

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.601334
• LogD (pH = 7.4): 3.601334
• Log P: 3.601334
• Molar Refractivity: 119.7196 cm^3
• Polarizability: 47.42997 Å^3
• Polar Surface Area: 57.23 Å^2