N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 637007
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H22N4O/c1-4-11-21-16-8-6-5-7-15(16)20(25)24(3)13-19-22-17-10-9-14(2)12-18(17)23-19/h4-10,12,21H,1,11,13H2,2-3H3,(H,22,23)
• InChIKey: MWLVLTOBKYGUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4501555
• LogD (pH = 7.4): 3.717668
• Log P: 3.7225854
• Molar Refractivity: 102.1776 cm^3
• Polarizability: 38.966164 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.54
• LOG S: -4.66
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6