N'-(3-ethylphenyl)-N-[(2-methyloxolan-2-yl)methyl]butanediamide

• ChemBase ID: 513103
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NCC1(OCCC1)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCC1(C)CCCO1
• InChI: InChI=1S/C18H26N2O3/c1-3-14-6-4-7-15(12-14)20-17(22)9-8-16(21)19-13-18(2)10-5-11-23-18/h4,6-7,12H,3,5,8-11,13H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: XBZIFXCTYQETHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[(2-methyloxolan-2-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[(2-methyloxolan-2-yl)methyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[(2-methyltetrahydrofuran-2-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.109708
• LogD (pH = 7.4): 2.109708
• Log P: 2.109708
• Molar Refractivity: 91.0683 cm^3
• Polarizability: 34.72118 Å^3
• Polar Surface Area: 67.43 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: 2.88
• LOG S: -3.98
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7