2-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}-N-(4-chloro-3-methoxyphenyl)acetamide

• ChemBase ID: 749418
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: n1c([nH]c2c1cccc2)C(NCC(=O)Nc1cc(c(cc1)Cl)OC)C
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H19ClN4O2/c1-11(18-22-14-5-3-4-6-15(14)23-18)20-10-17(24)21-12-7-8-13(19)16(9-12)25-2/h3-9,11,20H,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: HWERDLMCOLFEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}-N-(4-chloro-3-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}-N-(4-chloro-3-methoxyphenyl)acetamide
• Synonyms: 2-{[1-(1H-benzimidazol-2-yl)ethyl]amino}-N-(4-chloro-3-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4399079
• LogD (pH = 7.4): 2.7065327
• Log P: 2.818442
• Molar Refractivity: 97.6673 cm^3
• Polarizability: 38.721855 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.96
• LOG S: -4.34
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6