3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 350665
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1cc2c(C(=O)OC2)cc1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C17H17N3O3S/c1-9-18-15-13(3-2-4-14(15)24-9)20-17(22)19-11-5-6-12-10(7-11)8-23-16(12)21/h5-7,13H,2-4,8H2,1H3,(H2,19,20,22)
• InChIKey: XOZQOWFABGYDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1-oxo-3H-2-benzofuran-5-yl)urea
• Synonyms: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.514331
• LogD (pH = 7.4): 2.516979
• Log P: 2.517015
• Molar Refractivity: 91.0088 cm^3
• Polarizability: 33.93979 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.4
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 2