N-cyclopentyl-N'-(furan-2-ylmethyl)-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase ID: 452379
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c24-19(22-16-6-1-2-7-16)10-11-20(25)23(15-18-9-5-13-26-18)14-17-8-3-4-12-21-17/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14-15H2,(H,22,24)
• InChIKey: IKFWVKNKWZJSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-(furan-2-ylmethyl)-N'-(pyridin-2-ylmethyl)butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-(furan-2-ylmethyl)-N'-(pyridin-2-ylmethyl)succinamide
• Synonyms: N'-cyclopentyl-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3686833
• LogD (pH = 7.4): 1.3861269
• Log P: 1.3863542
• Molar Refractivity: 97.2217 cm^3
• Polarizability: 37.83982 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -1.75
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8