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

• ChemBase ID: 458060
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(O)CC
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)O
• InChI: InChI=1S/C18H23NO3S/c1-3-15(20)11-19-6-7-22-18-14(10-19)8-13(9-16(18)21)17-5-4-12(2)23-17/h4-5,8-9,15,20-21H,3,6-7,10-11H2,1-2H3
• InChIKey: CPNZBSJARGQDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.527038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7262179
• LogD (pH = 7.4): 3.306537
• Log P: 3.6011107
• Molar Refractivity: 93.3933 cm^3
• Polarizability: 37.271744 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -3.48
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4