2-methoxy-N-[1-(2-phenylethyl)-7-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 715535
• Molecular Formular: C28H30N6O3
• Molecular Mass: 498.5762
• Monoisotopic Mass: 498.23793885
• SMILES: c1(C(=O)N2CCN(c3ncccc3)CC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCN(CC1)c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C28H30N6O3/c1-37-19-26(35)31-22-17-23(28(36)33-15-13-32(14-16-33)25-9-5-6-11-29-25)27-24(18-22)30-20-34(27)12-10-21-7-3-2-4-8-21/h2-9,11,17-18,20H,10,12-16,19H2,1H3,(H,31,35)
• InChIKey: LTULPBNRJQVYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(2-phenylethyl)-7-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[1-(2-phenylethyl)-7-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,3-benzodiazol-5-yl]acetamide
• Synonyms: 2-methoxy-N-(1-(2-phenylethyl)-7-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1H-benzimidazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3742485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0386264
• LogD (pH = 7.4): 2.9300458
• Log P: 2.9729204
• Molar Refractivity: 144.1262 cm^3
• Polarizability: 54.487587 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -6.08
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7