N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 848634
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c12c(non1)ccc(c2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C17H15N3O3/c21-17(13-8-12-3-1-2-4-16(12)22-10-13)18-9-11-5-6-14-15(7-11)20-23-19-14/h1-7,13H,8-10H2,(H,18,21)
• InChIKey: OKHCJUZAYWYIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.169913
• LogD (pH = 7.4): 2.169913
• Log P: 2.169913
• Molar Refractivity: 83.926 cm^3
• Polarizability: 32.923805 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.33
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3