N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 709116
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)c1cc(OCC=C)ccc1)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H19N3O2/c1-3-9-24-16-6-4-5-15(11-16)19(23)20-12-14-7-8-17-18(10-14)22-13(2)21-17/h3-8,10-11H,1,9,12H2,2H3,(H,20,23)(H,21,22)
• InChIKey: JTPOSWVVCFVBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-3-(prop-2-en-1-yloxy)benzamide
• Synonyms: 3-(allyloxy)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.605648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9762448
• LogD (pH = 7.4): 2.7223654
• Log P: 2.7549367
• Molar Refractivity: 93.6228 cm^3
• Polarizability: 36.641056 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -3.88
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6