3-(1H-1,2,3-benzotriazol-4-yl)-1-[1-(3,4-diethoxyphenyl)ethyl]urea

• ChemBase ID: 643003
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1nc2c(NC(=O)NC(c3cc(c(cc3)OCC)OCC)C)cccc2[nH]1
• Canonical SMILES: CCOc1cc(ccc1OCC)C(NC(=O)Nc1cccc2c1nn[nH]2)C
• InChI: InChI=1S/C19H23N5O3/c1-4-26-16-10-9-13(11-17(16)27-5-2)12(3)20-19(25)21-14-7-6-8-15-18(14)23-24-22-15/h6-12H,4-5H2,1-3H3,(H2,20,21,25)(H,22,23,24)
• InChIKey: JZRXRPWOXURFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[1-(3,4-diethoxyphenyl)ethyl]urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[1-(3,4-diethoxyphenyl)ethyl]urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-[1-(3,4-diethoxyphenyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489626
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9680097
• LogD (pH = 7.4): 2.935339
• Log P: 2.9684446
• Molar Refractivity: 103.9495 cm^3
• Polarizability: 39.938755 Å^3
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.15
• LOG S: -4.58
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 7