N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-3-(1H-pyrrol-1-yl)propanamide

• ChemBase ID: 606554
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N(C(=O)CCn1cccc1)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)CCn1cccc1)Cc1ccco1)C)C
• InChI: InChI=1S/C17H24N2O2/c1-14(2)15(3)19(13-16-7-6-12-21-16)17(20)8-11-18-9-4-5-10-18/h4-7,9-10,12,14-15H,8,11,13H2,1-3H3
• InChIKey: PKVJDEZJJBXLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-3-(1H-pyrrol-1-yl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-3-(pyrrol-1-yl)propanamide
• Synonyms: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-3-(1H-pyrrol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0778093
• LogD (pH = 7.4): 3.0778096
• Log P: 3.0778096
• Molar Refractivity: 83.2796 cm^3
• Polarizability: 32.271618 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.37
• LOG S: -4.18
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 7