N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 554139
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)Cc1nc(sc1)C)CC
• Canonical SMILES: CCN(C(=O)Cc1csc(n1)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H22N4O2S/c1-4-22(18(23)9-13-11-25-12(2)19-13)8-7-17-20-15-6-5-14(24-3)10-16(15)21-17/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21)
• InChIKey: NXCLGDWHLVOJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4809986
• LogD (pH = 7.4): 1.9283085
• Log P: 1.9391587
• 摩尔折射率: 97.0196 cm^3
• 极化性: 38.54235 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7