N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-phenyl-1,2,4-triazin-3-amine

• ChemBase ID: 428861
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n1c(nncc1c1ccccc1)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H16N4O2/c1-2-6-13(7-3-1)15-11-20-22-18(21-15)19-10-14-12-23-16-8-4-5-9-17(16)24-14/h1-9,11,14H,10,12H2,(H,19,21,22)
• InChIKey: IWRNGMOGEMPCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-phenyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-phenyl-1,2,4-triazin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-phenyl-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7550335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6291003
• LogD (pH = 7.4): 2.6292224
• Log P: 2.6292257
• Molar Refractivity: 92.2062 cm^3
• Polarizability: 35.495144 Å^3
• Polar Surface Area: 69.16 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: 3.69
• LOG S: -4.47
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4