9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 517491
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H25NO4/c1-13-5-6-16-15(12-13)14(2)18(25-16)19(23)21-9-7-20(8-10-21)17(22)4-3-11-24-20/h5-6,12,17,22H,3-4,7-11H2,1-2H3
• InChIKey: RAXURPZMLNBGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.037623
• LogD (pH = 7.4): 2.0376227
• Log P: 2.037623
• Molar Refractivity: 95.5994 cm^3
• Polarizability: 37.501328 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.09
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 1