7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-[3-(pyridin-3-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 494703
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCCCc1cnccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C26H27N5O3/c1-31-24-21(29-23(32)17-34-2)14-20(15-22(24)30-25(31)19-10-4-3-5-11-19)26(33)28-13-7-9-18-8-6-12-27-16-18/h3-6,8,10-12,14-16H,7,9,13,17H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: UKFRWUDEJZAKSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7681234
• LogD (pH = 7.4): 2.8841963
• Log P: 2.885886
• 摩尔折射率: 142.07 cm^3
• 极化性: 51.144073 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: 3.23
• LOG S: -6.39
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8