N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}oxolane-3-carboxamide

• ChemBase编号: 416186
• 分子式: C11H17N3O2S2
• 平均质量: 287.40158
• 单一同位素质量: 287.0762188
• SMILES: s1c(nnc1C)SCCCNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H17N3O2S2/c1-8-13-14-11(18-8)17-6-2-4-12-10(15)9-3-5-16-7-9/h9H,2-7H2,1H3,(H,12,15)
• InChIKey: HNSKYWWFGDLPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}oxolane-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}oxolane-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Log P: 0.29421294
• 摩尔折射率: 74.366 cm^3
• 极化性: 28.07555 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.75252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29421043
• LogD (pH = 7.4): 0.29421288

Provided by Chembridge

• Log P: 0.1
• LOG S: -2.69
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1