1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 838611
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: C(=O)(N(Cc1nccs1)CCOC)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)CC(O2)C)Cc1nccs1
• InChI: InChI=1S/C17H21N3O3S/c1-12-9-13-10-14(3-4-15(13)23-12)19-17(21)20(6-7-22-2)11-16-18-5-8-24-16/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,19,21)
• InChIKey: RNCXCRFJIGHZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0328188
• LogD (pH = 7.4): 2.0330093
• Log P: 2.033012
• Molar Refractivity: 93.7742 cm^3
• Polarizability: 35.366447 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.0
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6