ethyl 4-[5-cyclohexaneamido-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 750907
• Molecular Formular: C25H35N5O5
• Molecular Mass: 485.5759
• Monoisotopic Mass: 485.26381925
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C25H35N5O5/c1-3-35-25(33)29-11-9-28(10-12-29)24(32)20-15-19(27-23(31)18-7-5-4-6-8-18)16-21-22(20)30(17-26-21)13-14-34-2/h15-18H,3-14H2,1-2H3,(H,27,31)
• InChIKey: ACVOZMCTAIVVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[5-cyclohexaneamido-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[6-cyclohexaneamido-3-(2-methoxyethyl)-1,3-benzodiazole-4-carbonyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{[5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-1H-benzimidazol-7-yl]carbonyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0683534
• LogD (pH = 7.4): 2.134589
• Log P: 2.1355226
• Molar Refractivity: 132.5392 cm^3
• Polarizability: 51.072872 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.26
• LOG S: -6.07
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 5