N'-(3-chloro-2-methylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]propanediamide

• ChemBase ID: 704938
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)CC(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-11-12(17)5-4-6-13(11)18-14(21)9-15(22)19-16(10-20)7-2-3-8-16/h4-6,20H,2-3,7-10H2,1H3,(H,18,21)(H,19,22)
• InChIKey: XLANEVJLUNRJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-2-methylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-2-methylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]propanediamide
• Synonyms: N-(3-chloro-2-methylphenyl)-N'-[1-(hydroxymethyl)cyclopentyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.792056
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2257526
• LogD (pH = 7.4): 2.2257512
• Log P: 2.2257528
• Molar Refractivity: 86.4251 cm^3
• Polarizability: 32.876247 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.17
• LOG S: -3.42
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5