3-(1,2-oxazolidin-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 593617
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(c2c(CNC(=O)CCN3OCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)CCN1CCCO1
• InChI: InChI=1S/C21H26N4O2/c26-20(9-13-25-11-4-14-27-25)23-15-18-7-3-10-22-21(18)24-12-8-17-5-1-2-6-19(17)16-24/h1-3,5-7,10H,4,8-9,11-16H2,(H,23,26)
• InChIKey: IRSRXELIEOTPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazolidin-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1346458
• LogD (pH = 7.4): 1.7753192
• Log P: 1.7970625
• Molar Refractivity: 106.4596 cm^3
• Polarizability: 40.462585 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.16
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6