8-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 405347
• Molecular Formular: C18H19ClN2O5
• Molecular Mass: 378.80686
• Monoisotopic Mass: 378.0982494
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C18H19ClN2O5/c1-24-13-9-12(19)7-11-8-14(25-15(11)13)16(22)21-5-2-3-18(4-6-21)10-20-17(23)26-18/h7-9H,2-6,10H2,1H3,(H,20,23)
• InChIKey: FFFAUECNGIMUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5350485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7156581
• LogD (pH = 7.4): 1.7156553
• Log P: 1.7156582
• Molar Refractivity: 93.9308 cm^3
• Polarizability: 37.20077 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.29
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 2