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

• ChemBase ID: 605615
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(c2c(CNC(=O)CCN3OCCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)CCN1CCCCO1
• InChI: InChI=1S/C22H28N4O2/c27-21(10-14-26-12-3-4-15-28-26)24-16-19-8-5-11-23-22(19)25-13-9-18-6-1-2-7-20(18)17-25/h1-2,5-8,11H,3-4,9-10,12-17H2,(H,24,27)
• InChIKey: JYPGISMPBNOAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-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-oxazinan-2-yl)propanamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.651449
• LogD (pH = 7.4): 2.2926748
• Log P: 2.3144252
• Molar Refractivity: 111.1042 cm^3
• Polarizability: 42.304375 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: 3.37
• LOG S: -3.82
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6