N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 436510
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(cc(oc1CC)C(=O)NCc1nc(sc1)N)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C16H22N4O2S/c1-2-13-11(9-20-5-3-4-6-20)7-14(22-13)15(21)18-8-12-10-23-16(17)19-12/h7,10H,2-6,8-9H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: XLKSUNXGHIAGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1166447
• LogD (pH = 7.4): 0.6871163
• Log P: 1.4971486
• Molar Refractivity: 91.6539 cm^3
• Polarizability: 34.030148 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -2.95
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6