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

• ChemBase ID: 793082
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(nnn(c1)CC)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H17N5O3/c1-2-19-8-13(17-18-19)16-14(20)15-7-10-9-21-11-5-3-4-6-12(11)22-10/h3-6,8,10H,2,7,9H2,1H3,(H2,15,16,20)
• InChIKey: GJGWLISWUCREBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4739552
• LogD (pH = 7.4): 1.4738324
• Log P: 1.473957
• Molar Refractivity: 91.5335 cm^3
• Polarizability: 29.865616 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -1.93
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 4