(1R,2S)-N1-butyl-N2-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 400999
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: n1c(csc1C)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C17H27N3O2S/c1-3-4-9-18-16(21)14-7-5-6-8-15(14)17(22)19-10-13-11-23-12(2)20-13/h11,14-15H,3-10H2,1-2H3,(H,18,21)(H,19,22)/t14-,15+/m1/s1
• InChIKey: PTLHSNZEAWWVSJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8570747
• LogD (pH = 7.4): 1.8580569
• Log P: 1.8580694
• Molar Refractivity: 91.1367 cm^3
• Polarizability: 35.515682 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.84
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7