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

• ChemBase ID: 768316
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H26N2O2S/c1-14-5-6-19(25-14)15-10-16-12-22(13-17-4-3-7-21(17)2)8-9-24-20(16)18(23)11-15/h5-6,10-11,17,23H,3-4,7-9,12-13H2,1-2H3
• InChIKey: WVEHHWZJRKUYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.713609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52645326
• LogD (pH = 7.4): 2.080323
• Log P: 3.328661
• Molar Refractivity: 103.3885 cm^3
• Polarizability: 41.145554 Å^3
• Polar Surface Area: 35.94 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: 3.18
• LOG S: -3.52
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3