N-[(1R,2S)-2-phenylcyclopropyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 501042
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cc2nc(oc2cc1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-12(2)20-22-17-10-14(8-9-18(17)24-20)19(23)21-16-11-15(16)13-6-4-3-5-7-13/h3-10,12,15-16H,11H2,1-2H3,(H,21,23)/t15-,16+/m0/s1
• InChIKey: XDTVFSXGARRXOO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-phenylcyclopropyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.15
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.8

JChem

• Molar Refractivity: 92.1181 cm^3
• Polarizability: 36.505447 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.587639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7251086
• LogD (pH = 7.4): 3.7251098
• Log P: 3.72511