1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 358234
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCCC1C(=O)Nc1ccc(cc1)c1cscn1)\C
• InChI: InChI=1S/C19H23N3OS/c1-3-14(2)11-22-10-4-5-18(22)19(23)21-16-8-6-15(7-9-16)17-12-24-13-20-17/h3,6-9,12-13,18H,4-5,10-11H2,1-2H3,(H,21,23)/b14-3+
• InChIKey: GUBQDVJSYYRPSK-LZWSPWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(2E)-2-methyl-2-buten-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7499307
• LogD (pH = 7.4): 3.400377
• Log P: 3.773323
• Molar Refractivity: 100.7271 cm^3
• Polarizability: 39.23001 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -4.22
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5