1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 389885
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: c12c(c(co1)CC(=O)N1CCC(O)(CO)CCC1)c(cc(c2C)C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C20H27NO4/c1-13-9-14(2)18-16(11-25-19(18)15(13)3)10-17(23)21-7-4-5-20(24,12-22)6-8-21/h9,11,22,24H,4-8,10,12H2,1-3H3
• InChIKey: CTACWXVUAVHVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• Synonyms: 4-(hydroxymethyl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.4967 cm^3
• Polarizability: 38.282528 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.835817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.01988
• LogD (pH = 7.4): 2.01988
• Log P: 2.01988

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -3.67