2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 844260
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: n1c(oc2c1ccc(C(=O)N(C(C)C)CCOC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C21H23ClN2O3/c1-14(2)24(9-10-26-3)21(25)16-7-8-18-19(13-16)27-20(23-18)12-15-5-4-6-17(22)11-15/h4-8,11,13-14H,9-10,12H2,1-3H3
• InChIKey: LXVLNPDNWBEXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-isopropyl-N-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-isopropyl-N-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9057121
• LogD (pH = 7.4): 3.9057145
• Log P: 3.9057145
• Molar Refractivity: 105.7732 cm^3
• Polarizability: 41.61582 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -4.71
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5