7-(5-methylthiophen-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 518395
• Molecular Formular: C18H18N2O2S2
• Molecular Mass: 358.47772
• Monoisotopic Mass: 358.08096983
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1nccs1
• InChI: InChI=1S/C18H18N2O2S2/c1-12-2-3-16(24-12)13-8-14-10-20(11-17-19-4-7-23-17)5-6-22-18(14)15(21)9-13/h2-4,7-9,21H,5-6,10-11H2,1H3
• InChIKey: MIFZBICAACXCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methylthiophen-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-methylthiophen-2-yl)-4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-methyl-2-thienyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4914188
• LogD (pH = 7.4): 3.7994485
• Log P: 3.8085475
• Molar Refractivity: 97.3062 cm^3
• Polarizability: 38.49478 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -4.15
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3