(2,3-dihydro-1-benzofuran-2-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 354966
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C22H25N3O/c1-15-8-9-18(10-16(15)2)22-19(12-23-24-22)13-25(3)14-20-11-17-6-4-5-7-21(17)26-20/h4-10,12,20H,11,13-14H2,1-3H3,(H,23,24)
• InChIKey: AITKBSOTJSGBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• Synonyms: (2,3-dihydro-1-benzofuran-2-ylmethyl){[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5083475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0492277
• LogD (pH = 7.4): 3.7742748
• Log P: 5.0224504
• Molar Refractivity: 106.6667 cm^3
• Polarizability: 41.876045 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -4.05
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5