2-[(3-chlorophenyl)methyl]-N-(3-methoxypropyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 832742
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: n1c(oc2c1ccc(C(=O)NCCCOC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCCNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-24-9-3-8-21-19(23)14-6-7-16-17(12-14)25-18(22-16)11-13-4-2-5-15(20)10-13/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,21,23)
• InChIKey: XKRLGDDBDUBNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9686127
• LogD (pH = 7.4): 2.968615
• Log P: 2.9686153
• Molar Refractivity: 96.5745 cm^3
• Polarizability: 37.936344 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -5.35
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6