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

• ChemBase ID: 636462
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1occc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C18H22N4O2S/c1-21(13-16-9-6-10-23-16)14-17-19-20-18(22(17)2)25-12-11-24-15-7-4-3-5-8-15/h3-10H,11-14H2,1-2H3
• InChIKey: KOVSPIMNJISEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.155586
• LogD (pH = 7.4): 2.6039803
• Log P: 2.6141145
• Molar Refractivity: 101.9865 cm^3
• Polarizability: 38.55818 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -3.39
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 9