4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide

• ChemBase ID: 817691
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: [nH]1c(cc2c1ccc(c2)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C22H26N2O2/c1-15-12-19-13-17(6-9-20(19)24-15)14-23-21(25)18-7-4-16(5-8-18)10-11-22(2,3)26/h4-9,12-13,24,26H,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: PKXZQIJLLGRRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946463
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.7333903
• LogD (pH = 7.4): 3.7333903
• Log P: 3.7333903
• Molar Refractivity: 106.1108 cm^3
• Polarizability: 41.339806 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.69
• LOG S: -4.91
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6