4-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 535214
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(nns1)CC)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: CCc1nnsc1C(=O)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H20N4O2S/c1-2-13-14(22-18-17-13)15(20)16-8-11-5-6-19(9-11)10-12-4-3-7-21-12/h3-4,7,11H,2,5-6,8-10H2,1H3,(H,16,20)
• InChIKey: VWVZLWIWJXEKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.46274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2703938
• LogD (pH = 7.4): 0.49948692
• Log P: 1.46976
• 摩尔折射率: 85.9064 cm^3
• 极化性: 32.07734 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.77
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6