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

• ChemBase ID: 461300
• Molecular Formular: C25H29N3O4S
• Molecular Mass: 467.58046
• Monoisotopic Mass: 467.18787742
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)Cn2nccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)Cn1cccn1
• InChI: InChI=1S/C25H29N3O4S/c1-18-6-7-23(33-18)19-13-20-15-27(24(29)16-28-9-4-8-26-28)10-12-31-25(20)22(14-19)32-17-21-5-2-3-11-30-21/h4,6-9,13-14,21H,2-3,5,10-12,15-17H2,1H3
• InChIKey: SSEPTQCRFLEHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 7-(5-methyl-2-thienyl)-4-(1H-pyrazol-1-ylacetyl)-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): 3.690384
• LogD (pH = 7.4): 3.6904948
• Log P: 3.6904962
• Molar Refractivity: 138.1697 cm^3
• Polarizability: 50.143436 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.54
• LOG S: -5.85
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6