1-(3-methoxyphenoxy)-3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}propan-2-ol

• ChemBase ID: 464834
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNc1nncc(n1)c1cccc(c1)OC)O
• InChI: InChI=1S/C20H22N4O4/c1-26-16-6-3-5-14(9-16)19-12-22-24-20(23-19)21-11-15(25)13-28-18-8-4-7-17(10-18)27-2/h3-10,12,15,25H,11,13H2,1-2H3,(H,21,23,24)
• InChIKey: CAVBOCFTSVBAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenoxy)-3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-(3-methoxyphenoxy)-3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• Synonyms: 1-(3-methoxyphenoxy)-3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7658415
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.9528764
• LogD (pH = 7.4): 1.9529744
• Log P: 1.9529774
• Molar Refractivity: 106.9307 cm^3
• Polarizability: 41.200325 Å^3
• Polar Surface Area: 98.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.06
• LOG S: -3.77
• Polar Surface Area: 98.62 Å^2
• Rotatable Bonds: 7