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

• ChemBase ID: 560778
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H26N2O2S/c1-14-5-6-18(24-14)15-11-16-13-21(8-4-7-20(2)3)9-10-23-19(16)17(22)12-15/h5-6,11-12,22H,4,7-10,13H2,1-3H3
• InChIKey: AFBQATXIYVGIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.301335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5354939
• LogD (pH = 7.4): 1.161392
• Log P: 2.6869347
• Molar Refractivity: 101.0427 cm^3
• Polarizability: 40.035446 Å^3
• Polar Surface Area: 35.94 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: 3.06
• LOG S: -3.33
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5