3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 545390
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc2C(=O)OCc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H19N5O3/c1-10-18-11(2)21(20-10)7-3-6-17-16(23)19-13-5-4-12-9-24-15(22)14(12)8-13/h4-5,8H,3,6-7,9H2,1-2H3,(H2,17,19,23)
• InChIKey: DXUWFKZZGBGFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(3-oxo-1H-2-benzofuran-5-yl)urea
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.130508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9682547
• LogD (pH = 7.4): 0.9691941
• Log P: 0.96920687
• Molar Refractivity: 101.1713 cm^3
• Polarizability: 32.82397 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.06
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5