3-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide

• ChemBase ID: 366171
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(c1cc(CNC(=O)Nc2cc(OC3CCCC3)ccc2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-25(2)21(26)17-8-5-7-16(13-17)15-23-22(27)24-18-9-6-12-20(14-18)28-19-10-3-4-11-19/h5-9,12-14,19H,3-4,10-11,15H2,1-2H3,(H2,23,24,27)
• InChIKey: WHJCLFVUGKGASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide
• Synonyms: 3-{[({[3-(cyclopentyloxy)phenyl]amino}carbonyl)amino]methyl}-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.128225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3205826
• LogD (pH = 7.4): 3.3205822
• Log P: 3.3205829
• Molar Refractivity: 110.8552 cm^3
• Polarizability: 41.603134 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6