N-{[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 401678
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C(=O)(NC[C@@H]1[C@@](O)(C)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC[C@H]1CCCC[C@@]1(C)O
• InChI: InChI=1S/C20H31NO3/c1-19(2,23)12-10-15-7-6-8-16(13-15)18(22)21-14-17-9-4-5-11-20(17,3)24/h6-8,13,17,23-24H,4-5,9-12,14H2,1-3H3,(H,21,22)/t17-,20-/m1/s1
• InChIKey: KLJMXVHNICQVIM-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-{[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-{[(1R*,2R*)-2-hydroxy-2-methylcyclohexyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511679
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7602918
• LogD (pH = 7.4): 2.760292
• Log P: 2.760292
• Molar Refractivity: 97.2159 cm^3
• Polarizability: 37.530518 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.6
• LOG S: -3.85
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6