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

• ChemBase编号: 423252
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: n1(c(nc2c1c(C(=O)NCCCSC)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCCSC)C)c1ccncc1
• InChI: InChI=1S/C21H25N5O3S/c1-26-19-16(21(28)23-7-4-10-30-3)11-15(24-18(27)13-29-2)12-17(19)25-20(26)14-5-8-22-9-6-14/h5-6,8-9,11-12H,4,7,10,13H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: KIGHDLQKPWYBOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4006249
• LogD (pH = 7.4): 1.435951
• Log P: 1.4364194
• 摩尔折射率: 129.9387 cm^3
• 极化性: 46.450714 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: 2.02
• LOG S: -5.33
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7