1-(3,5-dichloro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine

• ChemBase ID: 641819
• Molecular Formular: C14H17Cl2NO2
• Molecular Mass: 302.19628
• Monoisotopic Mass: 301.06363415
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H17Cl2NO2/c1-9-12(15)5-11(6-13(9)16)14(18)17-4-3-10(7-17)8-19-2/h5-6,10H,3-4,7-8H2,1-2H3
• InChIKey: HATVCOUFUJGJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-(3,5-dichloro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine
• Synonyms: 1-(3,5-dichloro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0115237
• LogD (pH = 7.4): 3.011524
• Log P: 3.011524
• Molar Refractivity: 78.1743 cm^3
• Polarizability: 29.735025 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.36
• LOG S: -3.42
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3