N-methyl-N-[(3-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase ID: 614876
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(C2=CCCN(C2)CCn2cccc2)cc(o1)CN(C(=O)C)C
• Canonical SMILES: CC(=O)N(Cc1onc(c1)C1=CCCN(C1)CCn1cccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-15(23)20(2)14-17-12-18(19-24-17)16-6-5-9-22(13-16)11-10-21-7-3-4-8-21/h3-4,6-8,12H,5,9-11,13-14H2,1-2H3
• InChIKey: KJZXZRRCZYTCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-N-[(3-{1-[2-(pyrrol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}-1,2-oxazol-5-yl)methyl]acetamide
• Synonyms: N-methyl-N-[(3-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}isoxazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3446754
• LogD (pH = 7.4): 0.4294591
• Log P: 1.294389
• Molar Refractivity: 94.9756 cm^3
• Polarizability: 35.626503 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -2.03
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6