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

• ChemBase ID: 785515
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N1CCN(CC1)c1ccccc1)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-37-20-27(35)31-26-19-23(29(36)33-16-14-32(15-17-33)24-10-6-3-7-11-24)18-25-28(26)34(21-30-25)13-12-22-8-4-2-5-9-22/h2-11,18-19,21H,12-17,20H2,1H3,(H,31,35)
• InChIKey: LDLPSOMYBDGTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(2-phenylethyl)-5-(4-phenylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[3-(2-phenylethyl)-6-(4-phenylpiperazine-1-carbonyl)-1,3-benzodiazol-4-yl]acetamide
• Synonyms: 2-methoxy-N-{1-(2-phenylethyl)-5-[(4-phenyl-1-piperazinyl)carbonyl]-1H-benzimidazol-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5100715
• LogD (pH = 7.4): 3.5948863
• Log P: 3.5961354
• Molar Refractivity: 145.9696 cm^3
• Polarizability: 55.389797 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -6.22
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7