2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 743481
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCN1C(=O)OCC1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H21N3O3/c1-18-11-13-5-3-2-4-12(13)10-14(18)15(20)17-6-7-19-8-9-22-16(19)21/h2-5,14H,6-11H2,1H3,(H,17,20)
• InChIKey: ORBNSTSMJGJZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.332185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7963906
• LogD (pH = 7.4): 0.5962214
• Log P: 0.7545092
• Molar Refractivity: 82.404 cm^3
• Polarizability: 31.933573 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.0
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4