1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 540327
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H25N3O3/c25-15-16-5-6-19-18(12-16)14-24(10-11-27-19)21(26)20(23-8-1-2-9-23)17-4-3-7-22-13-17/h3-7,12-13,20,25H,1-2,8-11,14-15H2
• InChIKey: WXJGNQUKSNTTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• Synonyms: {4-[3-pyridinyl(1-pyrrolidinyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6403398
• LogD (pH = 7.4): 0.8489241
• Log P: 1.0610439
• Molar Refractivity: 103.353 cm^3
• Polarizability: 39.998302 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.32
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4