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

• ChemBase编号: 562827
• 分子式: C13H15N3O3S3
• 平均质量: 357.4715
• 单一同位素质量: 357.02755436
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C13H15N3O3S3/c1-8-15-16-13(22-8)20-6-2-3-14-12(17)11-10-9(7-21-11)18-4-5-19-10/h7H,2-6H2,1H3,(H,14,17)
• InChIKey: DXOPVXIQVOUOGL-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}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.483225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4420542
• LogD (pH = 7.4): 1.4420563
• Log P: 1.4420567
• 摩尔折射率: 88.8881 cm^3
• 极化性: 33.183945 Å^3
• 极化表面积: 73.34 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: 1.52
• LOG S: -3.11
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6