N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 755454
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)Cc2ccccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N([C@@H]1CCCC[C@H]1O)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-2-8-19-21-16(14-25-19)20(24)22(13-15-9-4-3-5-10-15)17-11-6-7-12-18(17)23/h3-5,9-10,14,17-18,23H,2,6-8,11-13H2,1H3/t17-,18-/m1/s1
• InChIKey: VURQVZDICPIRQD-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0328884
• LogD (pH = 7.4): 4.032891
• Log P: 4.032891
• Molar Refractivity: 100.4231 cm^3
• Polarizability: 38.76854 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.12
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6