{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 548845
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H24N4O2/c1-24(13-18-17-5-3-4-6-19(17)26-23-18)12-15-11-21-22-20(15)14-7-9-16(25-2)10-8-14/h7-11H,3-6,12-13H2,1-2H3,(H,21,22)
• InChIKey: SVGWKSUXJIGSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: 1-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1021168
• LogD (pH = 7.4): 3.3702352
• Log P: 3.4810693
• Molar Refractivity: 102.5616 cm^3
• Polarizability: 39.702854 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -3.5
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 6