N'-(2,3-dimethylphenyl)-N-[(2S)-oxolan-2-ylmethyl]propanediamide

• ChemBase ID: 597748
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C16H22N2O3/c1-11-5-3-7-14(12(11)2)18-16(20)9-15(19)17-10-13-6-4-8-21-13/h3,5,7,13H,4,6,8-10H2,1-2H3,(H,17,19)(H,18,20)/t13-/m0/s1
• InChIKey: VMXVNCHGRGHUNO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,3-dimethylphenyl)-N-[(2S)-oxolan-2-ylmethyl]propanediamide
• IUPAC Traditional name: N'-(2,3-dimethylphenyl)-N-[(2S)-oxolan-2-ylmethyl]propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-[(2S)-tetrahydrofuran-2-ylmethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9653499
• LogD (pH = 7.4): 1.9653492
• Log P: 1.9653499
• Molar Refractivity: 82.3211 cm^3
• Polarizability: 30.969645 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.48
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5