3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[2-(5-methylfuran-2-yl)ethyl]urea

• ChemBase编号: 317109
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(sc(nn1)CCN(CC)CC)NC(=O)NCCc1oc(cc1)C
• Canonical SMILES: CCN(CCc1nnc(s1)NC(=O)NCCc1ccc(o1)C)CC
• InChI: InChI=1S/C16H25N5O2S/c1-4-21(5-2)11-9-14-19-20-16(24-14)18-15(22)17-10-8-13-7-6-12(3)23-13/h6-7H,4-5,8-11H2,1-3H3,(H2,17,18,20,22)
• InChIKey: SNGDKAQJKOIMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[2-(5-methylfuran-2-yl)ethyl]urea
• IUPAC传统名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[2-(5-methylfuran-2-yl)ethyl]urea
• 别名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N'-[2-(5-methyl-2-furyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.342647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.188964
• LogD (pH = 7.4): 0.5791402
• Log P: 1.5698155
• 摩尔折射率: 98.3838 cm^3
• 极化性: 35.88469 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.89
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 9