5-(2-methoxyacetamido)-N-[2-(2-methoxyphenyl)ethyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 399540
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1(c(nc2c1c(C(=O)NCCc1c(OC)cccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccccc1OC)C)c1ccncc1
• InChI: InChI=1S/C26H27N5O4/c1-31-24-20(26(33)28-13-10-17-6-4-5-7-22(17)35-3)14-19(29-23(32)16-34-2)15-21(24)30-25(31)18-8-11-27-12-9-18/h4-9,11-12,14-15H,10,13,16H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: NAYYSEHCQASZFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2478616
• LogD (pH = 7.4): 2.2831779
• Log P: 2.283646
• 摩尔折射率: 143.9322 cm^3
• 极化性: 51.81837 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.84
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7