5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 839498
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C1CCCc2c1cccc2
• InChI: InChI=1S/C20H24N2O2/c1-12-18(13(2)21-19(12)14(3)23)20(24)22(4)17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,17,21H,7,9,11H2,1-4H3
• InChIKey: KVSHHDPOMSQLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N,2,4-trimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2550197
• LogD (pH = 7.4): 3.2550163
• Log P: 3.2550197
• Molar Refractivity: 96.9542 cm^3
• Polarizability: 36.131134 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -4.2
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3