2-[(3-chlorophenyl)methyl]-N-[2-(pyridin-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 564259
• Molecular Formular: C22H18ClN3O2
• Molecular Mass: 391.85022
• Monoisotopic Mass: 391.10875451
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1ccncc1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1oc2c(n1)ccc(c2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C22H18ClN3O2/c23-18-3-1-2-16(12-18)13-21-26-19-5-4-17(14-20(19)28-21)22(27)25-11-8-15-6-9-24-10-7-15/h1-7,9-10,12,14H,8,11,13H2,(H,25,27)
• InChIKey: LSQCYQUKDPBFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[2-(pyridin-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[2-(pyridin-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[2-(4-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6347954
• LogD (pH = 7.4): 3.7493565
• Log P: 3.751093
• Molar Refractivity: 107.8763 cm^3
• Polarizability: 42.249958 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -6.42
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6