2-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 789974
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n1c(oc2c1ccc(C(=O)NCC1OCCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C21H22N2O4/c1-25-16-7-4-14(5-8-16)11-20-23-18-9-6-15(12-19(18)27-20)21(24)22-13-17-3-2-10-26-17/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,22,24)
• InChIKey: DVAVCXFYGNVIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(4-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6125014
• LogD (pH = 7.4): 2.612504
• Log P: 2.612504
• Molar Refractivity: 100.5787 cm^3
• Polarizability: 39.700478 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -4.86
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5