1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 622316
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(nnn(c1)CC)NC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C15H19N5O2/c1-2-20-10-14(18-19-20)17-15(21)16-9-13-12-6-4-3-5-11(12)7-8-22-13/h3-6,10,13H,2,7-9H2,1H3,(H2,16,17,21)
• InChIKey: PHAODPUAEJBUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1-ethyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.919684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8764879
• LogD (pH = 7.4): 1.876365
• Log P: 1.8764896
• Molar Refractivity: 95.4528 cm^3
• Polarizability: 30.91555 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.19
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4