N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 459510
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: N(C(=O)CCc1c(ncs1)C)([C@H]1[C@H](O)CCCC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)CCc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-15-19(25-14-21-15)11-12-20(24)22(13-16-7-3-2-4-8-16)17-9-5-6-10-18(17)23/h2-4,7-8,14,17-18,23H,5-6,9-13H2,1H3/t17-,18-/m1/s1
• InChIKey: YJVZYSBGHIPBAN-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Log P: 3.0674148
• Molar Refractivity: 100.3085 cm^3
• Polarizability: 38.966637 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.5778475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0670812
• LogD (pH = 7.4): 3.0674105

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -3.93
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1