N-[(1R,2S)-2-phenylcyclopropyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 478607
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C16H18N2OS/c1-2-6-15-17-14(10-20-15)16(19)18-13-9-12(13)11-7-4-3-5-8-11/h3-5,7-8,10,12-13H,2,6,9H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: YDZMXXXOPICVFF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3247137
• LogD (pH = 7.4): 3.3247159
• Log P: 3.3247159
• Molar Refractivity: 80.3159 cm^3
• Polarizability: 30.781502 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -3.58
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5