N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 752210
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(sc(nn1)CCOCC)NC(=O)N1CC(CC1)(C)C
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)N1CCC(C1)(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-4-19-8-5-10-15-16-11(20-10)14-12(18)17-7-6-13(2,3)9-17/h4-9H2,1-3H3,(H,14,16,18)
• InChIKey: RIFCWRQPQVPOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylpyrrolidine-1-carboxamide
• 别名: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.286249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4755864
• LogD (pH = 7.4): 1.4750581
• Log P: 1.4755939
• 摩尔折射率: 80.9484 cm^3
• 极化性: 29.807192 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.21
• LOG S: -2.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5