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

• ChemBase编号: 750907
• 分子式: C25H35N5O5
• 平均质量: 485.5759
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-cyclohexaneamido-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-cyclohexaneamido-3-(2-methoxyethyl)-1,3-benzodiazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-1H-benzimidazol-7-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.296544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0683534
• LogD (pH = 7.4): 2.134589
• Log P: 2.1355226
• 摩尔折射率: 132.5392 cm^3
• 极化性: 51.072872 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.07
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5