N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-N'-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 751928
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1nc2c(n1CCCNC(=O)CC(=O)Nc1c(OCC)cccc1)cccc2
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-2-28-18-11-6-4-9-16(18)22-20(27)14-19(26)21-12-7-13-25-17-10-5-3-8-15(17)23-24-25/h3-6,8-11H,2,7,12-14H2,1H3,(H,21,26)(H,22,27)
• InChIKey: CUGUIVMKSVTJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0324435
• LogD (pH = 7.4): 2.0324407
• Log P: 2.0324478
• Molar Refractivity: 117.3663 cm^3
• Polarizability: 41.178715 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -3.56
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9