[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine

• ChemBase ID: 552935
• Molecular Formular: C21H23ClN4O2S
• Molecular Mass: 430.95092
• Monoisotopic Mass: 430.12302468
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23ClN4O2S/c1-25(12-15-7-8-18-19(11-15)28-10-9-27-18)13-20-23-24-21(26(20)2)29-14-16-5-3-4-6-17(16)22/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: FSBJZPLOLYGSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine
• IUPAC Traditional name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine
• Synonyms: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2539878
• LogD (pH = 7.4): 3.8886201
• Log P: 3.907376
• Molar Refractivity: 119.2642 cm^3
• Polarizability: 45.351963 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.73
• LOG S: -4.62
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7