N-[2-(cyclohex-1-en-1-yl)ethyl]-1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 385025
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(n(c2c(C(=O)NCCC3=CCCCC3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCC1=CCCCC1)CC)c1cccnc1
• InChI: InChI=1S/C26H31N5O3/c1-3-31-24-21(26(33)28-13-11-18-8-5-4-6-9-18)14-20(29-23(32)17-34-2)15-22(24)30-25(31)19-10-7-12-27-16-19/h7-8,10,12,14-16H,3-6,9,11,13,17H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: QIBVDTDEGPCRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-ethyl-6-(2-methoxyacetamido)-2-(pyridin-3-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-ethyl-5-[(methoxyacetyl)amino]-2-(3-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.83392
• LogD (pH = 7.4): 2.8599634
• Log P: 2.8603098
• 摩尔折射率: 144.123 cm^3
• 极化性: 51.63416 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: 4.04
• LOG S: -6.11
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7