2-(2,3-dihydro-1H-inden-5-yloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methylpropan-1-one

• ChemBase ID: 493746
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C19H27NO4/c1-19(2,18(22)20-8-9-23-13-14(11-20)12-21)24-17-7-6-15-4-3-5-16(15)10-17/h6-7,10,14,21H,3-5,8-9,11-13H2,1-2H3
• InChIKey: SCZANIJGQDXQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methylpropan-1-one
• Synonyms: {4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0883665
• LogD (pH = 7.4): 2.0883665
• Log P: 2.0883665
• Molar Refractivity: 92.234 cm^3
• Polarizability: 35.861492 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.357739

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.4
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4