N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide

• ChemBase ID: 575353
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N(C(=O)c1ccc(cc1)CCC(O)(C)C)(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H28N2O2/c1-24(2,28)13-11-17-3-6-19(7-4-17)23(27)26(21-8-9-21)16-18-5-10-22-20(15-18)12-14-25-22/h3-7,10,12,14-15,21,25,28H,8-9,11,13,16H2,1-2H3
• InChIKey: CBUYGLDXYFUJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide
• Synonyms: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1H-indol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.345785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2230697
• LogD (pH = 7.4): 4.2230697
• Log P: 4.2230697
• Molar Refractivity: 113.069 cm^3
• Polarizability: 44.37528 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -4.39
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 7