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

• ChemBase ID: 673190
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1cc2c(OCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3S/c1-3-8-24-19(21-22-20(24)28-13-16-5-4-9-25-16)12-23(2)11-15-6-7-17-18(10-15)27-14-26-17/h3,6-7,10,16H,1,4-5,8-9,11-14H2,2H3
• InChIKey: ZDHGSCCFLHKHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-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: (2H-1,3-benzodioxol-5-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)(1,3-benzodioxol-5-ylmethyl)methylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 0
• Log P: 1.08
• LOG S: -2.62

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0647113
• LogD (pH = 7.4): 2.665978
• Log P: 2.6828907
• Molar Refractivity: 112.2277 cm^3
• Polarizability: 42.901936 Å^3
• Polar Surface Area: 61.64 Å^2