(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 861208
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1cc2c(OCCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H28N4O3S/c1-3-8-25-20(22-23-21(25)29-15-17-5-4-9-26-17)14-24(2)13-16-6-7-18-19(12-16)28-11-10-27-18/h3,6-7,12,17H,1,4-5,8-11,13-15H2,2H3
• InChIKey: DVAOIPPDJHJTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: ({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.926269
• LogD (pH = 7.4): 2.5544045
• Log P: 2.5727897
• Molar Refractivity: 117.4182 cm^3
• Polarizability: 44.74331 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.44
• LOG S: -3.31
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 9