1-{[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]methyl}pyrrolidine

• ChemBase ID: 630618
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: c1(c(c(Oc2cc3c(OCCO3)cc2)ccc1)Cl)CN1CCCC1
• Canonical SMILES: Clc1c(cccc1CN1CCCC1)Oc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20ClNO3/c20-19-14(13-21-8-1-2-9-21)4-3-5-17(19)24-15-6-7-16-18(12-15)23-11-10-22-16/h3-7,12H,1-2,8-11,13H2
• InChIKey: KZTABEJTXUDBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]methyl}pyrrolidine
• Synonyms: 1-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)benzyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.610713
• LogD (pH = 7.4): 3.352541
• Log P: 3.9379044
• Molar Refractivity: 94.1447 cm^3
• Polarizability: 36.85421 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4