1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 710896
• Molecular Formular: C13H10F3N5O2S
• Molecular Mass: 357.3110096
• Monoisotopic Mass: 357.05073025
• SMILES: c1(sc(nn1)NC(=O)NCc1nc2c(o1)cccc2C)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C13H10F3N5O2S/c1-6-3-2-4-7-9(6)18-8(23-7)5-17-11(22)19-12-21-20-10(24-12)13(14,15)16/h2-4H,5H2,1H3,(H2,17,19,21,22)
• InChIKey: DGHGCOYXFBZYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.199088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4734478
• LogD (pH = 7.4): 2.472802
• Log P: 2.4734566
• Molar Refractivity: 80.3957 cm^3
• Polarizability: 29.51399 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.62
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3