N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 402121
• 分子式: C15H17N3O3S2
• 平均质量: 351.44378
• 单一同位素质量: 351.07113342
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O3S2/c1-10-17-18-15(23-10)22-8-2-5-16-14(19)11-3-4-12-13(9-11)21-7-6-20-12/h3-4,9H,2,5-8H2,1H3,(H,16,19)
• InChIKey: SSKNXFSHPRXBLD-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}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.700409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5291725
• LogD (pH = 7.4): 1.5291753
• Log P: 1.5291753
• 摩尔折射率: 91.9982 cm^3
• 极化性: 34.425156 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: 2.19
• LOG S: -3.63
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6