N-ethyl-4-(1H-pyrrol-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase ID: 838975
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: C(=O)(N(CCN1CCCC1)CC)c1ccc(n2cccc2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cccc1)CCN1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-2-21(16-15-20-11-3-4-12-20)19(23)17-7-9-18(10-8-17)22-13-5-6-14-22/h5-10,13-14H,2-4,11-12,15-16H2,1H3
• InChIKey: MYFBKTKDXIGZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-(1H-pyrrol-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: N-ethyl-4-(pyrrol-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• Synonyms: N-ethyl-N-(2-pyrrolidin-1-ylethyl)-4-(1H-pyrrol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.077295445
• LogD (pH = 7.4): 1.8135526
• Log P: 3.0140069
• Molar Refractivity: 104.9909 cm^3
• Polarizability: 36.695965 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.68
• LOG S: -3.76
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 6