N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 863776
• 分子式: C13H21N3O2S2
• 平均质量: 315.45474
• 单一同位素质量: 315.10751893
• SMILES: s1c(nnc1C)SCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CSc1nnc(s1)C
• InChI: InChI=1S/C13H21N3O2S2/c1-10-14-15-13(20-10)19-9-12(17)16(2)7-6-11-5-3-4-8-18-11/h11H,3-9H2,1-2H3
• InChIKey: AAMJLOIHRYOKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.09
• LOG S: -2.43
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 83.631 cm^3
• 极化性: 31.73426 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.792355
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9139978
• LogD (pH = 7.4): 0.9140001
• Log P: 0.91400015