3-(2-methoxyethyl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 758814
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: n1c(csc1C)c1cc(NC(=O)N(CC2OCCC2)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1csc(n1)C)CC1CCCO1
• InChI: InChI=1S/C19H25N3O3S/c1-14-20-18(13-26-14)15-5-3-6-16(11-15)21-19(23)22(8-10-24-2)12-17-7-4-9-25-17/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3,(H,21,23)
• InChIKey: LEXYXUJBECYAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5108435
• LogD (pH = 7.4): 2.511303
• Log P: 2.5113094
• Molar Refractivity: 103.1026 cm^3
• Polarizability: 40.372295 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.34
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7