N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 516748
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C)CCc1cccnc1
• InChI: InChI=1S/C18H20N4O/c1-12-5-7-15-16(10-12)22-18(21-15)13(2)20-17(23)8-6-14-4-3-9-19-11-14/h3-5,7,9-11,13H,6,8H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: WGPUTYAINUOGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.660781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0844083
• LogD (pH = 7.4): 2.415132
• Log P: 2.4207072
• Molar Refractivity: 88.9138 cm^3
• Polarizability: 35.531094 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -1.67
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5