2-chloro-5-[3-(1-methoxyethyl)phenyl]-N-methylbenzamide

• ChemBase ID: 547997
• Molecular Formular: C17H18ClNO2
• Molecular Mass: 303.78332
• Monoisotopic Mass: 303.1026065
• SMILES: c1(cc(c2cc(C(OC)C)ccc2)ccc1Cl)C(=O)NC
• Canonical SMILES: COC(c1cccc(c1)c1ccc(c(c1)C(=O)NC)Cl)C
• InChI: InChI=1S/C17H18ClNO2/c1-11(21-3)12-5-4-6-13(9-12)14-7-8-16(18)15(10-14)17(20)19-2/h4-11H,1-3H3,(H,19,20)
• InChIKey: QHMMMKKHNIORPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[3-(1-methoxyethyl)phenyl]-N-methylbenzamide
• IUPAC Traditional name: 2-chloro-5-[3-(1-methoxyethyl)phenyl]-N-methylbenzamide
• Synonyms: 4-chloro-3'-(1-methoxyethyl)-N-methylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.591184
• LogD (pH = 7.4): 3.5911837
• Log P: 3.591184
• Molar Refractivity: 85.96 cm^3
• Polarizability: 34.038807 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.85
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4