3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide

• ChemBase ID: 730093
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C21H28N2O3/c1-21(2,25)12-11-15-7-6-8-16(13-15)20(24)23(3)14-18-17-9-4-5-10-19(17)26-22-18/h6-8,13,25H,4-5,9-12,14H2,1-3H3
• InChIKey: YRPRQLDZNRDILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3211071
• LogD (pH = 7.4): 3.3211083
• Log P: 3.3211083
• Molar Refractivity: 103.2048 cm^3
• Polarizability: 38.651367 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.61
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6