N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 601832
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(non1)ccc(c2)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H19N5O2/c24-18(20-11-13-5-6-15-16(10-13)22-25-21-15)17(23-8-1-2-9-23)14-4-3-7-19-12-14/h3-7,10,12,17H,1-2,8-9,11H2,(H,20,24)
• InChIKey: QTQFRLJALFIQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36335966
• LogD (pH = 7.4): 1.0925844
• Log P: 1.2839365
• Molar Refractivity: 93.223 cm^3
• Polarizability: 36.553753 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -1.32
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5