2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 657414
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CSc2sc(nn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C15H20N4O2S2/c1-9(2)13-7-11(18-21-13)12-5-4-6-19(12)14(20)8-22-15-17-16-10(3)23-15/h7,9,12H,4-6,8H2,1-3H3
• InChIKey: UWODSLBVBYSTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 2-({2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}thio)-5-methyl-1,3,4-thiadiazole

理论计算性质

JChem

• Acid pKa: 18.660103
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8661803
• LogD (pH = 7.4): 1.8661834
• Log P: 1.8661834
• 摩尔折射率: 92.8739 cm^3
• 极化性: 34.722954 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.52
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5