N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)butanediamide

• ChemBase ID: 839402
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1nc2c(n1CCNC(=O)CCC(=O)Nc1cc(ccc1)CC)cccc2
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-15-6-5-7-16(14-15)22-20(27)11-10-19(26)21-12-13-25-18-9-4-3-8-17(18)23-24-25/h3-9,14H,2,10-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: LBVQKVFWYKPRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)butanediamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)succinamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6639717
• LogD (pH = 7.4): 2.6639757
• Log P: 2.6639757
• Molar Refractivity: 115.4805 cm^3
• Polarizability: 40.422462 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -4.42
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8