N-[4-(2-carbamoylethyl)-2-(propan-2-yl)phenyl]-2-methylbenzamide

• ChemBase ID: 372311
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(Nc1c(cc(cc1)CCC(=O)N)C(C)C)c1c(C)cccc1
• Canonical SMILES: NC(=O)CCc1ccc(c(c1)C(C)C)NC(=O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-13(2)17-12-15(9-11-19(21)23)8-10-18(17)22-20(24)16-7-5-4-6-14(16)3/h4-8,10,12-13H,9,11H2,1-3H3,(H2,21,23)(H,22,24)
• InChIKey: IPAHIXXRXKZWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-carbamoylethyl)-2-(propan-2-yl)phenyl]-2-methylbenzamide
• IUPAC Traditional name: N-[4-(2-carbamoylethyl)-2-isopropylphenyl]-2-methylbenzamide
• Synonyms: N-[4-(3-amino-3-oxopropyl)-2-isopropylphenyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0989356
• LogD (pH = 7.4): 4.0989356
• Log P: 4.0989356
• Molar Refractivity: 98.5543 cm^3
• Polarizability: 36.882713 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -4.22
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6