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

• ChemBase编号: 679303
• 分子式: C14H19N3O3S2
• 平均质量: 341.44896
• 单一同位素质量: 341.08678348
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H19N3O3S2/c1-9-16-17-13(22-9)21-6-4-5-15-12(19)11-7-10(18)8-14(2,3)20-11/h7H,4-6,8H2,1-3H3,(H,15,19)
• InChIKey: CZASVUXWABJHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.144896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90358573
• LogD (pH = 7.4): 0.9035883
• Log P: 0.9035884
• 摩尔折射率: 89.8006 cm^3
• 极化性: 33.438686 Å^3
• 极化表面积: 81.18 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: 0.84
• LOG S: -2.41
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6