2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 567518
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: c1(nc(sc1)CCNC(=O)c1oc(c(c1)CN1CCCC1)CC)C(=O)O
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCc1scc(n1)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-2-14-12(10-21-7-3-4-8-21)9-15(25-14)17(22)19-6-5-16-20-13(11-26-16)18(23)24/h9,11H,2-8,10H2,1H3,(H,19,22)(H,23,24)
• InChIKey: UYLRWJQJVJXWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]amino}ethyl)-1,3-thiazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.176044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8169038
• LogD (pH = 7.4): -0.87492144
• Log P: -0.8175465
• Molar Refractivity: 98.913 cm^3
• Polarizability: 37.14699 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.22
• LOG S: -3.45
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 8