3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase ID: 730227
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: C(=O)(NC1c2c(cc(cc2)OC)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H29NO3/c1-23(2,26)13-12-16-6-4-8-18(14-16)22(25)24-21-9-5-7-17-15-19(27-3)10-11-20(17)21/h4,6,8,10-11,14-15,21,26H,5,7,9,12-13H2,1-3H3,(H,24,25)
• InChIKey: PVXMBMBHQXVJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2661886
• LogD (pH = 7.4): 4.2661886
• Log P: 4.2661886
• Molar Refractivity: 108.5196 cm^3
• Polarizability: 41.577858 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -5.24
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6