5-chloro-2-(oxolan-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 492837
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: N1(Cc2c(CC1)c(Cl)ccc2)CC1COCC1
• Canonical SMILES: Clc1cccc2c1CCN(C2)CC1COCC1
• InChI: InChI=1S/C14H18ClNO/c15-14-3-1-2-12-9-16(6-4-13(12)14)8-11-5-7-17-10-11/h1-3,11H,4-10H2
• InChIKey: NUYVLMPJSPEGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(oxolan-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-chloro-2-(tetrahydrofuran-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.34880695
• LogD (pH = 7.4): 1.3903623
• Log P: 2.5773506
• Molar Refractivity: 71.3088 cm^3
• Polarizability: 27.599972 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -2.3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2