N-(4-methylphenyl)-5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 550389
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(ncc(s1)CN1CCN(C(=O)C2OCCC2)CC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1ncc(s1)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H26N4O2S/c1-15-4-6-16(7-5-15)22-20-21-13-17(27-20)14-23-8-10-24(11-9-23)19(25)18-3-2-12-26-18/h4-7,13,18H,2-3,8-12,14H2,1H3,(H,21,22)
• InChIKey: JCHVRALYYJGLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(4-methylphenyl)-5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: N-(4-methylphenyl)-5-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.652927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2005126
• LogD (pH = 7.4): 2.841964
• Log P: 2.861118
• Molar Refractivity: 106.6549 cm^3
• Polarizability: 40.990707 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -5.22
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5