2-chloro-4-{2-[(propan-2-yl)carbamoyl]phenyl}benzamide

• ChemBase ID: 478693
• Molecular Formular: C17H17ClN2O2
• Molecular Mass: 316.78208
• Monoisotopic Mass: 316.09785547
• SMILES: c1(c(cc(c2c(C(=O)NC(C)C)cccc2)cc1)Cl)C(=O)N
• Canonical SMILES: CC(NC(=O)c1ccccc1c1ccc(c(c1)Cl)C(=O)N)C
• InChI: InChI=1S/C17H17ClN2O2/c1-10(2)20-17(22)13-6-4-3-5-12(13)11-7-8-14(16(19)21)15(18)9-11/h3-10H,1-2H3,(H2,19,21)(H,20,22)
• InChIKey: ILUNSKIMMSEXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{2-[(propan-2-yl)carbamoyl]phenyl}benzamide
• IUPAC Traditional name: 2-chloro-4-[2-(isopropylcarbamoyl)phenyl]benzamide
• Synonyms: 3'-chloro-N~2~-isopropylbiphenyl-2,4'-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9228551
• LogD (pH = 7.4): 2.9228563
• Log P: 2.9228554
• Molar Refractivity: 88.2199 cm^3
• Polarizability: 34.342464 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.77
• LOG S: -3.02
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4