N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 474054
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: n1c(oc2c1cccc2)CCCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-22(2,26)13-12-16-7-5-8-17(15-16)21(25)23-14-6-11-20-24-18-9-3-4-10-19(18)27-20/h3-5,7-10,15,26H,6,11-14H2,1-2H3,(H,23,25)
• InChIKey: NRCUVOXZARXZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.380526
• LogD (pH = 7.4): 3.380527
• Log P: 3.380527
• Molar Refractivity: 105.3211 cm^3
• Polarizability: 41.528816 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.73
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 8