3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea

• ChemBase ID: 746324
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCC(Cc1sccc1)CO)cc2)CC
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C18H21N3O4S/c1-2-21-15-6-5-13(9-16(15)25-18(21)24)20-17(23)19-10-12(11-22)8-14-4-3-7-26-14/h3-7,9,12,22H,2,8,10-11H2,1H3,(H2,19,20,23)
• InChIKey: HXJLQFJDCAGZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• IUPAC Traditional name: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• Synonyms: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-[3-hydroxy-2-(2-thienylmethyl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181101
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0207767
• LogD (pH = 7.4): 2.0207763
• Log P: 2.0207767
• Molar Refractivity: 99.8791 cm^3
• Polarizability: 37.464493 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.56
• LOG S: -4.12
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 7