N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 566006
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c(cc2c(c1)CCC2)OC)(C)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H24N2O3S/c1-18(2)17(22)20-14(10-24-18)16(21)19-9-13-7-11-5-4-6-12(11)8-15(13)23-3/h7-8,14H,4-6,9-10H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: OXOVUQDEEPRIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0584416
• LogD (pH = 7.4): 2.0583706
• Log P: 2.0584426
• Molar Refractivity: 95.79 cm^3
• Polarizability: 36.982113 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.72
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4