1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 604262
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1cnn(c1)CCCNC(=O)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCCCn1cncn1
• InChI: InChI=1S/C15H19N5O3/c1-11-7-13-14(23-6-5-22-13)8-12(11)19-15(21)17-3-2-4-20-10-16-9-18-20/h7-10H,2-6H2,1H3,(H2,17,19,21)
• InChIKey: WMQBIWCLDLPSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
• Synonyms: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7304167
• LogD (pH = 7.4): 0.7306584
• Log P: 0.73066163
• Molar Refractivity: 97.5249 cm^3
• Polarizability: 31.68547 Å^3
• Polar Surface Area: 90.3 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: 0.71
• LOG S: -2.12
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5