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

• ChemBase编号: 678530
• 分子式: C13H22N4O2S2
• 平均质量: 330.46938
• 单一同位素质量: 330.11841796
• SMILES: s1c(nnc1C)SCCCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H22N4O2S2/c1-11-15-16-13(21-11)20-10-4-6-14-12(18)5-8-17-7-2-3-9-19-17/h2-10H2,1H3,(H,14,18)
• InChIKey: ATYJELSZZWFBLD-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}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.044394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3084583
• LogD (pH = 7.4): 0.30923218
• Log P: 0.30924207
• 摩尔折射率: 86.9919 cm^3
• 极化性: 33.261833 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.57
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8