1-(5-acetyl-2-ethoxyphenyl)-3-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]urea

• ChemBase ID: 673822
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1nc2c(n1CCCNC(=O)Nc1cc(C(=O)C)ccc1OCC)cccc2
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCCn1nnc2c1cccc2)C(=O)C
• InChI: InChI=1S/C20H23N5O3/c1-3-28-19-10-9-15(14(2)26)13-17(19)22-20(27)21-11-6-12-25-18-8-5-4-7-16(18)23-24-25/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H2,21,22,27)
• InChIKey: MBQKSGWMTDUTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethoxyphenyl)-3-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(5-acetyl-2-ethoxyphenyl)-3-[3-(1,2,3-benzotriazol-1-yl)propyl]urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.98
• LOG S: -4.53
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.1712596
• LogD (pH = 7.4): 2.171249
• Log P: 2.171264
• Molar Refractivity: 118.2795 cm^3
• Polarizability: 41.155815 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.838585
• H Acceptors: 5
• H Donor: 2