N-[2-methyl-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 761065
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)c(cc1)C)N(CCCC1OCCC1)C
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1)NC(=O)C1CCCC1)C)CCCC1CCCO1
• InChI: InChI=1S/C22H33N3O3/c1-16-11-12-18(15-20(16)24-21(26)17-7-3-4-8-17)23-22(27)25(2)13-5-9-19-10-6-14-28-19/h11-12,15,17,19H,3-10,13-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: YDMOJWNKCZRTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[2-methyl-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{2-methyl-5-[({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7407396
• LogD (pH = 7.4): 3.740739
• Log P: 3.7407396
• Molar Refractivity: 113.6612 cm^3
• Polarizability: 42.482216 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -4.68
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7