5-cyclohexaneamido-1-(2-methoxyethyl)-N-[2-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 670233
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCc1cnccc1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C25H31N5O3/c1-33-13-12-30-17-28-22-15-20(29-24(31)19-7-3-2-4-8-19)14-21(23(22)30)25(32)27-11-9-18-6-5-10-26-16-18/h5-6,10,14-17,19H,2-4,7-9,11-13H2,1H3,(H,27,32)(H,29,31)
• InChIKey: KTKQRMJQVZDABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-[2-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-[2-(pyridin-3-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-[2-(3-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.275498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4960635
• LogD (pH = 7.4): 2.654909
• Log P: 2.6571953
• 摩尔折射率: 128.1597 cm^3
• 极化性: 49.353333 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.1
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8