N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 781740
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(c(co1)CC(=O)NCCc1sc(nn1)N)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H20N4O2S/c1-9-6-10(2)15-12(8-23-16(15)11(9)3)7-13(22)19-5-4-14-20-21-17(18)24-14/h6,8H,4-5,7H2,1-3H3,(H2,18,21)(H,19,22)
• InChIKey: DHDWLYYKZKTQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.117525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3921337
• LogD (pH = 7.4): 2.3921375
• Log P: 2.3921375
• 摩尔折射率: 96.1931 cm^3
• 极化性: 36.2156 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.68
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5