2-chloro-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide

• ChemBase ID: 859879
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CC2)c(c(ccc1)C)Cl
• Canonical SMILES: O=C(c1cccc(c1Cl)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H21ClN2O2/c1-13-4-2-6-16(17(13)19)18(22)20-10-14-7-8-21(11-14)12-15-5-3-9-23-15/h2-6,9,14H,7-8,10-12H2,1H3,(H,20,22)
• InChIKey: JDDOCYHSHYKUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide
• Synonyms: 2-chloro-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21388651
• LogD (pH = 7.4): 1.9749758
• Log P: 3.034143
• Molar Refractivity: 92.4519 cm^3
• Polarizability: 35.116817 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.78
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5