(2R,6S)-4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine

• ChemBase ID: 773910
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(nc(n1)C)CCN1C[C@@H](O[C@@H](C1)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: C[C@@H]1CN(CCc2nc(nn2c2ccc3c(c2)OCCO3)C)C[C@@H](O1)C
• InChI: InChI=1S/C19H26N4O3/c1-13-11-22(12-14(2)26-13)7-6-19-20-15(3)21-23(19)16-4-5-17-18(10-16)25-9-8-24-17/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14+
• InChIKey: QVBMXZBFYZGRJH-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5635815
• LogD (pH = 7.4): 1.9387218
• Log P: 2.0885828
• Molar Refractivity: 99.6568 cm^3
• Polarizability: 38.73757 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.75
• LOG S: -3.15
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 4