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

• ChemBase ID: 467653
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C(C)(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-18(2,3)17-20-14(25-21-17)9-19-16(22)12-8-11-6-5-7-13(23-4)15(11)24-10-12/h5-7,12H,8-10H2,1-4H3,(H,19,22)
• InChIKey: RFKGIIJOZAUCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.380773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8856695
• LogD (pH = 7.4): 2.8856652
• Log P: 2.8856695
• Molar Refractivity: 92.5823 cm^3
• Polarizability: 35.247208 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.15
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5