4-({[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]carbamoyl}amino)-N,N,3-trimethylbenzamide

• ChemBase ID: 764530
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(c1cc(c(NC(=O)NCCCN2Cc3c(C2)cccc3)cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-16-13-17(21(27)25(2)3)9-10-20(16)24-22(28)23-11-6-12-26-14-18-7-4-5-8-19(18)15-26/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H2,23,24,28)
• InChIKey: HAUDAHOVFBVXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• IUPAC Traditional name: 4-({[3-(1,3-dihydroisoindol-2-yl)propyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• Synonyms: 4-[({[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]amino}carbonyl)amino]-N,N,3-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21057658
• LogD (pH = 7.4): 1.9363387
• Log P: 2.4668052
• Molar Refractivity: 114.4591 cm^3
• Polarizability: 42.372005 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.68
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6