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

• ChemBase ID: 725552
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-3-22-7-6-16(12-22)13-23-8-9-25-21-18(14-23)10-17(11-19(21)24)20-5-4-15(2)26-20/h4-5,10-11,16,24H,3,6-9,12-14H2,1-2H3
• InChIKey: ALUWEYBEYGERAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.325472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.583657
• LogD (pH = 7.4): 1.4090577
• Log P: 3.014502
• Molar Refractivity: 108.4761 cm^3
• Polarizability: 42.990223 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -3.88
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4