5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[3-(methylsulfanyl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 317461
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(n(c2c(C(=O)NCCCSC)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N4O3S/c1-5-27-21-19(23(29)24-10-7-11-31-4)13-17(25-15(2)28)14-20(21)26-22(27)16-8-6-9-18(12-16)30-3/h6,8-9,12-14H,5,7,10-11H2,1-4H3,(H,24,29)(H,25,28)
• InChIKey: ODNDOZZBDLNBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[3-(methylsulfanyl)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[3-(methylsulfanyl)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[3-(methylthio)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.007169
• LogD (pH = 7.4): 3.0270894
• Log P: 3.02735
• 摩尔折射率: 136.854 cm^3
• 极化性: 49.17569 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.33
• LOG S: -6.66
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6