2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide

• ChemBase编号: 335167
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H20N4OS/c1-12-21-22-11-15(20-18(22)24-12)8-9-19-17(23)10-14-7-6-13-4-2-3-5-16(13)14/h2-5,11,14H,6-10H2,1H3,(H,19,23)
• InChIKey: LJVSAAYPMKXHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.257293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7811441
• LogD (pH = 7.4): 2.7844424
• Log P: 2.7844846
• 摩尔折射率: 115.2547 cm^3
• 极化性: 35.750416 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.59
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5