3,3-bis(2-methoxyethyl)-1-[4-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase ID: 572816
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: C(=O)(Nc1ccc(c2ncsc2)cc1)N(CCOC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)c1ncsc1)CCOC
• InChI: InChI=1S/C16H21N3O3S/c1-21-9-7-19(8-10-22-2)16(20)18-14-5-3-13(4-6-14)15-11-23-12-17-15/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)
• InChIKey: CZXCVRPGHOJSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(2-methoxyethyl)-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3,3-bis(2-methoxyethyl)-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• Synonyms: N,N-bis(2-methoxyethyl)-N'-[4-(1,3-thiazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.048912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9226123
• LogD (pH = 7.4): 1.9226785
• Log P: 1.9226803
• Molar Refractivity: 91.4507 cm^3
• Polarizability: 35.66003 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.54
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8