N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide

• ChemBase ID: 820861
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N(C(=O)CCCN1C(=O)CCC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CCCN1CCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2S/c1-16-6-7-18(26-16)15-23(14-17-8-10-21-11-9-17)20(25)5-3-13-22-12-2-4-19(22)24/h6-11H,2-5,12-15H2,1H3
• InChIKey: WSSOPKOHJIEIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9685493
• LogD (pH = 7.4): 2.07653
• Log P: 2.0781496
• Molar Refractivity: 103.3237 cm^3
• Polarizability: 39.54432 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.32
• LOG S: -1.74
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8