5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 587379
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: s1c(ccc1C(=O)Nc1ncccc1)C1N(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C/C=C/c1ccco1)Nc1ccccn1
• InChI: InChI=1S/C21H21N3O2S/c25-21(23-20-9-1-2-12-22-20)19-11-10-18(27-19)17-8-4-14-24(17)13-3-6-16-7-5-15-26-16/h1-3,5-7,9-12,15,17H,4,8,13-14H2,(H,22,23,25)/b6-3+
• InChIKey: BDTLSZCVDVIXKY-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-2-pyrrolidinyl}-N-2-pyridinyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0026045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.46196
• LogD (pH = 7.4): 4.0218186
• Log P: 4.288833
• Molar Refractivity: 109.4981 cm^3
• Polarizability: 40.693768 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -5.15
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6