5-(4-chloro-2-methoxyphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 863694
• Molecular Formular: C17H19ClN2O5
• Molecular Mass: 366.79616
• Monoisotopic Mass: 366.0982494
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H19ClN2O5/c1-22-16-7-11(18)4-5-15(16)24-10-13-8-14(20-25-13)17(21)19-9-12-3-2-6-23-12/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,19,21)/t12-/m0/s1
• InChIKey: MBQPSNBDZSHRDS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.149665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1497233
• LogD (pH = 7.4): 2.1497164
• Log P: 2.1497233
• Molar Refractivity: 91.5791 cm^3
• Polarizability: 34.958923 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.76
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7