N-[2-({2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)ethyl]acetamide

• ChemBase ID: 609954
• Molecular Formular: C19H18ClN3O3
• Molecular Mass: 371.81752
• Monoisotopic Mass: 371.10366913
• SMILES: n1c(oc2c1ccc(C(=O)NCCNC(=O)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-12(24)21-7-8-22-19(25)14-5-6-16-17(11-14)26-18(23-16)10-13-3-2-4-15(20)9-13/h2-6,9,11H,7-8,10H2,1H3,(H,21,24)(H,22,25)
• InChIKey: GYSBMLQPTFHYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-(3-chlorobenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3286495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9774911
• LogD (pH = 7.4): 1.9774938
• Log P: 1.9774938
• Molar Refractivity: 98.0592 cm^3
• Polarizability: 38.46435 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.71
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6