N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 857186
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: N(C(=O)C)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C18H19ClN2O2/c1-14(19)13-23-18-7-5-16(6-8-18)11-21(15(2)22)12-17-4-3-9-20-10-17/h3-10H,1,11-13H2,2H3
• InChIKey: AQLJBKZAVWHXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.386417
• LogD (pH = 7.4): 2.4576697
• Log P: 2.4586792
• Molar Refractivity: 91.6697 cm^3
• Polarizability: 35.377716 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -2.92
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7