2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase ID: 388462
• Molecular Formular: C19H24ClNO5
• Molecular Mass: 381.85056
• Monoisotopic Mass: 381.13430055
• SMILES: c1(c(cc2c(c1)OCCO2)Cl)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cc1cc2OCCOc2cc1Cl)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H24ClNO5/c20-15-11-17-16(24-7-8-25-17)9-13(15)10-18(22)21-14-1-4-26-19(12-14)2-5-23-6-3-19/h9,11,14H,1-8,10,12H2,(H,21,22)
• InChIKey: UHUIYOHCFHTRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC Traditional name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• Synonyms: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99104565
• LogD (pH = 7.4): 0.9910456
• Log P: 0.99104565
• Molar Refractivity: 96.6873 cm^3
• Polarizability: 37.976715 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -4.3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3