4-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide

• ChemBase ID: 341027
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-20(2,24)8-7-15-3-5-16(6-4-15)19(23)21-17-13-26-14-18(17)22-9-11-25-12-10-22/h3-6,17-18,24H,7-14H2,1-2H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: BEIUEHDUBOGQIA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(3R*,4R*)-4-(4-morpholinyl)tetrahydro-3-furanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0739641
• LogD (pH = 7.4): 1.4053828
• Log P: 1.4117718
• Molar Refractivity: 100.7705 cm^3
• Polarizability: 39.106316 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -3.01
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6