(oxolan-2-ylmethyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase ID: 594643
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccsc1)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C18H21N3O2S/c1-2-15(22-8-1)11-21(10-14-6-9-24-13-14)12-16-3-4-18(23-16)17-5-7-19-20-17/h3-7,9,13,15H,1-2,8,10-12H2,(H,19,20)
• InChIKey: RCQJRTLQCBANMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)({[5-(2H-pyrazol-3-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine
• Synonyms: 1-[5-(1H-pyrazol-5-yl)-2-furyl]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -3.78

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.223784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25615507
• LogD (pH = 7.4): 2.0155058
• Log P: 2.689805
• Molar Refractivity: 95.5433 cm^3
• Polarizability: 37.570026 Å^3
• Polar Surface Area: 54.29 Å^2