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

• ChemBase ID: 851765
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: n1c(oc2c1ccc(C(=O)NC(COC)CC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: COCC(NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)CC
• InChI: InChI=1S/C20H21ClN2O3/c1-3-16(12-25-2)22-20(24)14-7-8-17-18(11-14)26-19(23-17)10-13-5-4-6-15(21)9-13/h4-9,11,16H,3,10,12H2,1-2H3,(H,22,24)
• InChIKey: MQDYMUKWPUUHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8477504
• LogD (pH = 7.4): 3.8477528
• Log P: 3.8477528
• Molar Refractivity: 100.6519 cm^3
• Polarizability: 39.775845 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: 4.14
• LOG S: -5.31
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5