2-(2H-1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase ID: 770597
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O5/c22-18(10-15-3-4-16-17(9-15)26-14-25-16)21-7-8-24-13-19(23,12-21)11-20-5-1-2-6-20/h3-4,9,23H,1-2,5-8,10-14H2
• InChIKey: CPZKMVAAICRGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.869183
• LogD (pH = 7.4): -1.3195698
• Log P: 0.3740124
• Molar Refractivity: 95.2348 cm^3
• Polarizability: 37.518593 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -2.17
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 4