1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one

• ChemBase ID: 352513
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: n1(cc(c2c1cccc2)C(=O)CCC)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: CCCC(=O)c1cn(c2c1cccc2)CC(=O)N1CCOCC(C1)CO
• InChI: InChI=1S/C20H26N2O4/c1-2-5-19(24)17-11-22(18-7-4-3-6-16(17)18)12-20(25)21-8-9-26-14-15(10-21)13-23/h3-4,6-7,11,15,23H,2,5,8-10,12-14H2,1H3
• InChIKey: UKCGSAJRICFEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one
• IUPAC Traditional name: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}indol-3-yl)butan-1-one
• Synonyms: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2620121
• LogD (pH = 7.4): 1.2620121
• Log P: 1.2620121
• Molar Refractivity: 99.2963 cm^3
• Polarizability: 39.476765 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.86
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6