N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 847258
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1cc2oc(nc2cc1)SCC
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C18H20N4O3S/c1-3-26-18-20-13-7-6-12(10-15(13)24-18)19-17(23)22-8-4-5-14(22)16-9-11(2)21-25-16/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,23)
• InChIKey: KTWGKIFQMOQARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[2-(ethylthio)-1,3-benzoxazol-6-yl]-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7336855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8428295
• LogD (pH = 7.4): 2.8428319
• Log P: 2.8428338
• Molar Refractivity: 100.821 cm^3
• Polarizability: 38.752945 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.96
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4