2-[3-(carbamoylmethoxy)phenyl]-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 569970
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(c1c(c2cc(OCC(=O)N)ccc2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C21H26N2O3/c1-14(2)23(15(3)4)21(25)19-11-6-5-10-18(19)16-8-7-9-17(12-16)26-13-20(22)24/h5-12,14-15H,13H2,1-4H3,(H2,22,24)
• InChIKey: HQSLFAYBMLEYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(carbamoylmethoxy)phenyl]-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-[3-(carbamoylmethoxy)phenyl]-N,N-diisopropylbenzamide
• Synonyms: 3'-(2-amino-2-oxoethoxy)-N,N-diisopropylbiphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9785988
• LogD (pH = 7.4): 2.978599
• Log P: 2.978599
• Molar Refractivity: 102.7708 cm^3
• Polarizability: 40.73425 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7