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

• ChemBase ID: 684080
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(non1)ccc(c2)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CO2)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C16H15N3O2/c1-2-4-16-12(3-1)8-13(10-20-16)17-9-11-5-6-14-15(7-11)19-21-18-14/h1-7,13,17H,8-10H2
• InChIKey: DKVBAFWMWIBAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45162073
• LogD (pH = 7.4): 0.9513263
• Log P: 2.6253226
• Molar Refractivity: 78.9148 cm^3
• Polarizability: 31.326565 Å^3
• Polar Surface Area: 60.18 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: 3.09
• LOG S: -2.81
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3