3-(3-hydroxy-3-methylbutyl)-N-(1H-indol-4-ylmethyl)benzamide

• ChemBase ID: 585010
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C(=O)(NCc1c2c([nH]cc2)ccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N2O2/c1-21(2,25)11-9-15-5-3-6-16(13-15)20(24)23-14-17-7-4-8-19-18(17)10-12-22-19/h3-8,10,12-13,22,25H,9,11,14H2,1-2H3,(H,23,24)
• InChIKey: BUHBXXKTHBQSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(1H-indol-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(1H-indol-4-ylmethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(1H-indol-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827675
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.533829
• LogD (pH = 7.4): 3.533829
• Log P: 3.533829
• Molar Refractivity: 100.9611 cm^3
• Polarizability: 39.57668 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: 3.23
• LOG S: -4.41
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6