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

• ChemBase编号: 660232
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: n1(c2c(C(=O)NCCc3ncsc3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NCCc1cscn1
• InChI: InChI=1S/C23H24N6O2S/c1-3-21-28-20-10-18(27-15(2)30)9-19(23(31)25-8-6-17-13-32-14-26-17)22(20)29(21)12-16-5-4-7-24-11-16/h4-5,7,9-11,13-14H,3,6,8,12H2,1-2H3,(H,25,31)(H,27,30)
• InChIKey: ZBQBXHMIQHZHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-2-ethyl-1-(3-pyridinylmethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4812489
• LogD (pH = 7.4): 1.821821
• Log P: 1.8273586
• 摩尔折射率: 124.2248 cm^3
• 极化性: 47.47797 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.97
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7