4-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 678748
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C16H18N4OS/c1-3-13-15(22-18-17-13)16(21)19(2)10-11-20-9-8-12-6-4-5-7-14(12)20/h4-9H,3,10-11H2,1-2H3
• InChIKey: UUDMQPPSGDSNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[2-(indol-1-yl)ethyl]-N-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9484801
• LogD (pH = 7.4): 2.9484801
• Log P: 2.9484801
• 摩尔折射率: 88.3025 cm^3
• 极化性: 34.023685 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.47
• LOG S: -3.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5