3-(2-methoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase ID: 514956
• Molecular Formular: C30H35NO5S
• Molecular Mass: 521.6676
• Monoisotopic Mass: 521.22359423
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C30H35NO5S/c1-21-10-12-28(37-21)23-17-24-19-31(29(32)13-11-22-7-3-4-9-26(22)33-2)14-16-35-30(24)27(18-23)36-20-25-8-5-6-15-34-25/h3-4,7,9-10,12,17-18,25H,5-6,8,11,13-16,19-20H2,1-2H3
• InChIKey: HNUVGKPMWQTIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 4-[3-(2-methoxyphenyl)propanoyl]-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7092986
• LogD (pH = 7.4): 5.7092986
• Log P: 5.7092986
• Molar Refractivity: 145.5535 cm^3
• Polarizability: 57.688393 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.72
• LOG S: -7.45
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7