1-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase ID: 564671
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1cc2oc(nc2cc1)SCC)C
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H22N4O3S/c1-3-27-19-21-14-9-8-12(10-17(14)25-19)20-18(24)23(2)11-15-13-6-4-5-7-16(13)26-22-15/h8-10H,3-7,11H2,1-2H3,(H,20,24)
• InChIKey: PNBZWJMCVVMRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC Traditional name: 1-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• Synonyms: N'-[2-(ethylthio)-1,3-benzoxazol-6-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.777459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6237166
• LogD (pH = 7.4): 3.623716
• Log P: 3.6237178
• Molar Refractivity: 106.1323 cm^3
• Polarizability: 40.515038 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -4.96
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5