1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 723282
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: n1c(oc(n1)CC)c1cc(NC(=O)NCC2OCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1CCCO1)c1nnc(o1)CC
• InChI: InChI=1S/C17H22N4O4/c1-3-15-20-21-16(25-15)11-6-7-14(23-2)13(9-11)19-17(22)18-10-12-5-4-8-24-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,18,19,22)
• InChIKey: YLYYSWXKTUYTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.815619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1918147
• LogD (pH = 7.4): 1.1917992
• Log P: 1.191815
• Molar Refractivity: 104.3071 cm^3
• Polarizability: 35.23287 Å^3
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.49
• LOG S: -2.14
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 6