N-[2-(propan-2-yl)phenyl]-N'-[2-(pyridin-3-yloxy)propyl]butanediamide

• ChemBase ID: 714534
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(NC(=O)CCC(=O)NCC(Oc2cnccc2)C)c(C(C)C)cccc1
• Canonical SMILES: O=C(NCC(Oc1cccnc1)C)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-15(2)18-8-4-5-9-19(18)24-21(26)11-10-20(25)23-13-16(3)27-17-7-6-12-22-14-17/h4-9,12,14-16H,10-11,13H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: XVMFXXQYLYCKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yl)phenyl]-N'-[2-(pyridin-3-yloxy)propyl]butanediamide
• IUPAC Traditional name: N-(2-isopropylphenyl)-N'-[2-(pyridin-3-yloxy)propyl]succinamide
• Synonyms: N-(2-isopropylphenyl)-N'-[2-(pyridin-3-yloxy)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.472692
• LogD (pH = 7.4): 2.5395725
• Log P: 2.5405138
• Molar Refractivity: 105.5381 cm^3
• Polarizability: 40.44502 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.08
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9