2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-2-chlorophenoxy)acetamide

• ChemBase ID: 680751
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H19ClN4O2/c1-23(10-18-21-14-4-2-3-5-15(14)22-18)9-12-6-7-16(13(19)8-12)25-11-17(20)24/h2-8H,9-11H2,1H3,(H2,20,24)(H,21,22)
• InChIKey: HIIYFGXQNSBKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-2-chlorophenoxy)acetamide
• IUPAC Traditional name: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-2-chlorophenoxy)acetamide
• Synonyms: 2-(4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-2-chlorophenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7197905
• LogD (pH = 7.4): 2.000006
• Log P: 2.1159544
• Molar Refractivity: 96.6256 cm^3
• Polarizability: 38.73244 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.04
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7