2-[3-({[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 571654
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(Cc2c(C1)cccc2)CCCNC(=O)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CC(=O)N)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c21-19(25)12-15-5-3-8-18(11-15)23-20(26)22-9-4-10-24-13-16-6-1-2-7-17(16)14-24/h1-3,5-8,11H,4,9-10,12-14H2,(H2,21,25)(H2,22,23,26)
• InChIKey: WJEJAZMZZSLNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514998
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7700314
• LogD (pH = 7.4): 0.955731
• Log P: 1.4861971
• Molar Refractivity: 103.6759 cm^3
• Polarizability: 38.981434 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.13
• LOG S: -2.73
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7