8-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 831982
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O4S/c1-21-12-5-3-4-10-6-11(8-22-15(10)12)16(20)17-7-14-18-13(9-24-2)19-23-14/h3-5,11H,6-9H2,1-2H3,(H,17,20)
• InChIKey: AVYDVAYEPNNGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.222978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6618487
• LogD (pH = 7.4): 1.6618427
• Log P: 1.6618487
• Molar Refractivity: 91.3601 cm^3
• Polarizability: 34.72723 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -2.68
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6