2-(dimethyl-1,2-oxazol-4-yl)-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase ID: 793674
• Molecular Formular: C27H29N3O4S2
• Molecular Mass: 523.66686
• Monoisotopic Mass: 523.15994842
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCCc3c(ncs3)C)OCC2)c(onc1C)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCCc1scnc1C)C(=O)Cc1c(C)onc1C
• InChI: InChI=1S/C27H29N3O4S2/c1-16-5-6-25(36-16)20-11-21-14-30(26(31)13-22-17(2)29-34-19(22)4)8-10-33-27(21)23(12-20)32-9-7-24-18(3)28-15-35-24/h5-6,11-12,15H,7-10,13-14H2,1-4H3
• InChIKey: GQGSMEAVNMCQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• Synonyms: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1891546
• LogD (pH = 7.4): 4.1904407
• Log P: 4.190457
• Molar Refractivity: 141.8788 cm^3
• Polarizability: 54.576664 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.42
• LOG S: -7.24
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7