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

• ChemBase ID: 776110
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: n1c(NC(=O)NCc2nc3c(o2)cccc3C)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H15N5O2S/c1-11-6-5-9-13-15(11)20-14(25-13)10-19-17(24)22-18-21-16(23-26-18)12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H2,19,21,22,23,24)
• InChIKey: JCRUHWRQEJHUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.248505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3934484
• LogD (pH = 7.4): 4.3928638
• Log P: 4.3934574
• Molar Refractivity: 110.0464 cm^3
• Polarizability: 38.402405 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: 3.47
• LOG S: -4.83
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4