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

• ChemBase编号: 380489
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: n1(c(nc2c1c(C(=O)N(C(c1nccs1)C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(C(c1nccs1)C)C)C)c1ccncc1
• InChI: InChI=1S/C23H24N6O3S/c1-14(22-25-9-10-33-22)28(2)23(31)17-11-16(26-19(30)13-32-4)12-18-20(17)29(3)21(27-18)15-5-7-24-8-6-15/h5-12,14H,13H2,1-4H3,(H,26,30)
• InChIKey: XBVYOOCEESTQDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6421827
• LogD (pH = 7.4): 1.6765997
• Log P: 1.6770557
• 摩尔折射率: 136.64 cm^3
• 极化性: 48.927853 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.26
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6