N-[1-(methoxymethyl)cyclopentyl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase ID: 728065
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: c1(NC(=O)CCC(=O)NC2(COC)CCCC2)c(C(C)C)cccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)16-8-4-5-9-17(16)21-18(23)10-11-19(24)22-20(14-25-3)12-6-7-13-20/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: TVLQTQKKZXPWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(methoxymethyl)cyclopentyl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC Traditional name: N'-(2-isopropylphenyl)-N-[1-(methoxymethyl)cyclopentyl]succinamide
• Synonyms: N-(2-isopropylphenyl)-N'-[1-(methoxymethyl)cyclopentyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9290564
• LogD (pH = 7.4): 2.9290564
• Log P: 2.9290566
• Molar Refractivity: 100.0703 cm^3
• Polarizability: 38.400787 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -4.09
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8