{[5-(methoxymethyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 370810
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1oc(cc1)COC)C)C
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C20H26N4O3S/c1-23(13-17-9-10-18(27-17)15-25-3)14-19-21-22-20(24(19)2)28-12-11-26-16-7-5-4-6-8-16/h4-10H,11-15H2,1-3H3
• InChIKey: SSMJHQXYSDQLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(methoxymethyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: {[5-(methoxymethyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: 1-[5-(methoxymethyl)-2-furyl]-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0010016
• LogD (pH = 7.4): 2.401421
• Log P: 2.4098923
• Molar Refractivity: 113.4311 cm^3
• Polarizability: 42.935196 Å^3
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.24
• LOG S: -3.63
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 10