2-(1H-1,3-benzodiazol-1-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 501607
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1c(N2CCOCC2)nccc1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H23N5O2/c1-15(25-14-23-17-6-2-3-7-18(17)25)20(26)22-13-16-5-4-8-21-19(16)24-9-11-27-12-10-24/h2-8,14-15H,9-13H2,1H3,(H,22,26)
• InChIKey: RGMYJVMLWJMYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0070082
• LogD (pH = 7.4): 1.9103717
• Log P: 1.9374627
• Molar Refractivity: 103.4349 cm^3
• Polarizability: 40.377 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.69
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5