3-chloro-N,2-dimethyl-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase ID: 557233
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: C(=O)(c1c(c(Cl)ccc1)C)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1C)Cl)Cc1cnccn1
• InChI: InChI=1S/C14H14ClN3O/c1-10-12(4-3-5-13(10)15)14(19)18(2)9-11-8-16-6-7-17-11/h3-8H,9H2,1-2H3
• InChIKey: KUVJFCJHWMIOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,2-dimethyl-N-(pyrazin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-N,2-dimethyl-N-(pyrazin-2-ylmethyl)benzamide
• Synonyms: 3-chloro-N,2-dimethyl-N-(pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7593015
• LogD (pH = 7.4): 1.7593044
• Log P: 1.7593044
• Molar Refractivity: 74.5524 cm^3
• Polarizability: 28.286182 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.97
• LOG S: -2.04
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3