1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea

• ChemBase ID: 830903
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(ncn(n1)CC)NC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C15H19N5O2/c1-3-20-10-16-14(18-20)17-15(21)19(2)9-12-8-11-6-4-5-7-13(11)22-12/h4-7,10,12H,3,8-9H2,1-2H3,(H,17,18,21)
• InChIKey: MCRFXKXJSSZUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.64575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.845402
• LogD (pH = 7.4): 1.8453789
• Log P: 1.8454024
• Molar Refractivity: 95.6952 cm^3
• Polarizability: 30.975302 Å^3
• Polar Surface Area: 72.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.28
• Polar Surface Area: 72.28 Å^2