N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 709050
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c(nco1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H32N4O3/c1-3-23-10-4-5-17(23)13-21-18(25)7-6-16-8-11-24(12-9-16)20(26)19-15(2)22-14-27-19/h14,16-17H,3-13H2,1-2H3,(H,21,25)
• InChIKey: ROXVJRBJCJUEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8850923
• LogD (pH = 7.4): -1.2251669
• Log P: 0.22853218
• Molar Refractivity: 104.364 cm^3
• Polarizability: 39.846172 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -2.78
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6