N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 520345
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-20(22-9-7-18-23-16-5-1-2-6-17(16)24-18)19(15-4-3-8-21-14-15)25-10-12-27-13-11-25/h1-6,8,14,19H,7,9-13H2,(H,22,26)(H,23,24)
• InChIKey: AJORIAVLFBOMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5540865
• LogD (pH = 7.4): 0.9003928
• Log P: 0.90605325
• Molar Refractivity: 101.6166 cm^3
• Polarizability: 40.765594 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -1.26
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6