N'-cyclopentyl-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)butanediamide

• ChemBase ID: 860902
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: C(=O)(N(Cc1sccc1)CCOC)CCC(=O)NC1CCCC1
• Canonical SMILES: COCCN(C(=O)CCC(=O)NC1CCCC1)Cc1cccs1
• InChI: InChI=1S/C17H26N2O3S/c1-22-11-10-19(13-15-7-4-12-23-15)17(21)9-8-16(20)18-14-5-2-3-6-14/h4,7,12,14H,2-3,5-6,8-11,13H2,1H3,(H,18,20)
• InChIKey: RXXYMJPSKUTIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)succinamide
• Synonyms: N'-cyclopentyl-N-(2-methoxyethyl)-N-(2-thienylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6037408
• LogD (pH = 7.4): 1.6037408
• Log P: 1.6037408
• Molar Refractivity: 90.8307 cm^3
• Polarizability: 35.331696 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.52
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9