2-(3-methoxyphenyl)-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 834828
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(nc2c(o1)cc(C(=O)NCC1OCCCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C21H22N2O4/c1-25-16-7-4-5-15(11-16)21-23-18-9-8-14(12-19(18)27-21)20(24)22-13-17-6-2-3-10-26-17/h4-5,7-9,11-12,17H,2-3,6,10,13H2,1H3,(H,22,24)
• InChIKey: CNWRTYRCAAHZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-methoxyphenyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1244376
• LogD (pH = 7.4): 3.1244383
• Log P: 3.1244385
• Molar Refractivity: 111.1187 cm^3
• Polarizability: 40.467323 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -5.24
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4