1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-2-ol

• ChemBase ID: 469759
• Molecular Formular: C19H25NO3S
• Molecular Mass: 347.4717
• Monoisotopic Mass: 347.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CC(O)CC
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C)O
• InChI: InChI=1S/C19H25NO3S/c1-4-16(21)12-20-7-8-23-19-15(11-20)9-14(10-17(19)22-3)18-6-5-13(2)24-18/h5-6,9-10,16,21H,4,7-8,11-12H2,1-3H3
• InChIKey: UXCRMKHNMFAZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6412379
• LogD (pH = 7.4): 3.3223085
• Log P: 3.7470047
• Molar Refractivity: 97.8756 cm^3
• Polarizability: 39.18739 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -4.12
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5