4-(2-methyl-1-benzofuran-7-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 552689
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H22N2O4/c1-13-9-14-3-2-4-15(16(14)24-13)17(21)20-6-8-23-18(11-20)10-19-5-7-22-12-18/h2-4,9,19H,5-8,10-12H2,1H3
• InChIKey: LQEXCDSYPOWYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1-benzofuran-7-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(2-methyl-1-benzofuran-7-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-[(2-methyl-1-benzofuran-7-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2127454
• LogD (pH = 7.4): -0.7216232
• Log P: 0.81205446
• Molar Refractivity: 89.3538 cm^3
• Polarizability: 35.495136 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.07
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 1