N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 476413
• 分子式: C14H19N3O3S2
• 平均质量: 341.44896
• 单一同位素质量: 341.08678348
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CSc1nnc(s1)C)Cc1ccco1)CO
• InChI: InChI=1S/C14H19N3O3S2/c1-3-11(8-18)17(7-12-5-4-6-20-12)13(19)9-21-14-16-15-10(2)22-14/h4-6,11,18H,3,7-9H2,1-2H3
• InChIKey: JZJNMYJGTIFABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.094077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0245956
• LogD (pH = 7.4): 1.0245979
• Log P: 1.0245979
• 摩尔折射率: 88.1485 cm^3
• 极化性: 33.358837 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8