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

• ChemBase ID: 366792
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C17H21N3O3/c1-17(2,3)16-19-14(23-20-16)9-18-15(21)12-8-11-6-4-5-7-13(11)22-10-12/h4-7,12H,8-10H2,1-3H3,(H,18,21)
• InChIKey: BOQRQIXBNYAKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.480019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0817535
• LogD (pH = 7.4): 3.0817504
• Log P: 3.0817535
• Molar Refractivity: 86.1191 cm^3
• Polarizability: 32.705536 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.08
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4