1-(2-methoxyethyl)-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1-(thiophen-3-ylmethyl)urea

• ChemBase ID: 662665
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: C(=O)(N(Cc1cscc1)CCOC)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)CCC2=O)Cc1cscc1
• InChI: InChI=1S/C18H20N2O3S/c1-23-8-7-20(11-13-6-9-24-12-13)18(22)19-15-3-4-16-14(10-15)2-5-17(16)21/h3-4,6,9-10,12H,2,5,7-8,11H2,1H3,(H,19,22)
• InChIKey: KQCZXJFUVBZLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(1-oxo-2,3-dihydroinden-5-yl)-1-(thiophen-3-ylmethyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)-N-(3-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.78107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6460125
• LogD (pH = 7.4): 2.6460109
• Log P: 2.6460125
• Molar Refractivity: 95.8207 cm^3
• Polarizability: 35.668583 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.06
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6