7-(1-benzothiophen-3-yl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 639955
• Molecular Formular: C27H25NO4S2
• Molecular Mass: 491.6217
• Monoisotopic Mass: 491.12250029
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2sc(cc2)C)C3)csc2c1cccc2
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C27H25NO4S2/c1-17-6-7-25(34-17)27(29)28-9-11-31-26-19(14-28)12-18(13-23(26)32-20-8-10-30-15-20)22-16-33-24-5-3-2-4-21(22)24/h2-7,12-13,16,20H,8-11,14-15H2,1H3
• InChIKey: CUZYYXPRBZOZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-(5-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-4-[(5-methyl-2-thienyl)carbonyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4920626
• LogD (pH = 7.4): 5.4920626
• Log P: 5.4920626
• Molar Refractivity: 134.5324 cm^3
• Polarizability: 53.76471 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.84
• LOG S: -6.03
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4