2-[3-(1,2-oxazinan-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 471033
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)C(=O)CCN1OCCCC1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C17H23N3O3/c18-17(22)15-11-13-5-1-2-6-14(13)12-20(15)16(21)7-9-19-8-3-4-10-23-19/h1-2,5-6,15H,3-4,7-12H2,(H2,18,22)
• InChIKey: JBNMYJPKXJCSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,2-oxazinan-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[3-(1,2-oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[3-(1,2-oxazinan-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.891117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21122536
• LogD (pH = 7.4): 0.21178894
• Log P: 0.21179613
• Molar Refractivity: 86.4552 cm^3
• Polarizability: 33.77038 Å^3
• Polar Surface Area: 75.87 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: 1.3
• LOG S: -2.62
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4