N'-(2,3-dihydro-1H-inden-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methylethanediamide

• ChemBase编号: 583784
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C16H18N4O2S/c1-3-13-18-19-16(23-13)17-14(21)15(22)20(2)12-8-10-6-4-5-7-11(10)9-12/h4-7,12H,3,8-9H2,1-2H3,(H,17,19,21)
• InChIKey: HOTWMGDEEJKCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dihydro-1H-inden-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methylethanediamide
• IUPAC传统名: N'-(2,3-dihydro-1H-inden-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methylethanediamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-methylethanediamide

理论计算性质

JChem

• Acid pKa: 9.7004595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2066193
• LogD (pH = 7.4): 2.2045858
• Log P: 2.2066464
• 摩尔折射率: 90.551 cm^3
• 极化性: 33.223385 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4