2-[(3-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 372195
• Molecular Formular: C23H23ClN2O3
• Molecular Mass: 410.89332
• Monoisotopic Mass: 410.13972029
• SMILES: n1c(oc2c1ccc(C(=O)NCC(O)(CC=C)CC=C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCC(CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)(CC=C)O
• InChI: InChI=1S/C23H23ClN2O3/c1-3-10-23(28,11-4-2)15-25-22(27)17-8-9-19-20(14-17)29-21(26-19)13-16-6-5-7-18(24)12-16/h3-9,12,14,28H,1-2,10-11,13,15H2,(H,25,27)
• InChIKey: UWDBVSHXVHQELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-(3-chlorobenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.288884
• LogD (pH = 7.4): 4.2888865
• Log P: 4.288887
• Molar Refractivity: 114.3531 cm^3
• Polarizability: 44.74229 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.54
• LOG S: -6.53
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 9