2-methoxy-N-[1-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 336567
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(C(=O)N2CCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-15-21(28)25-18-13-19(23(29)26-10-5-6-11-26)22-20(14-18)24-16-27(22)12-9-17-7-3-2-4-8-17/h2-4,7-8,13-14,16H,5-6,9-12,15H2,1H3,(H,25,28)
• InChIKey: VGQWZFYNCPAPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[1-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)-1,3-benzodiazol-5-yl]acetamide
• Synonyms: 2-methoxy-N-[1-(2-phenylethyl)-7-(1-pyrrolidinylcarbonyl)-1H-benzimidazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1961539
• LogD (pH = 7.4): 2.26275
• Log P: 2.263693
• Molar Refractivity: 116.962 cm^3
• Polarizability: 44.650784 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -4.82
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6