N,6,6-trimethyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine-3-carboxamide

• ChemBase编号: 688922
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: n1c(noc1CN(C(=O)C1NC(=O)C(SC1)(C)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H19N5O3S/c1-16(2)15(23)18-11(9-25-16)14(22)21(3)8-12-19-13(20-24-12)10-4-6-17-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,18,23)
• InChIKey: WGEOMZBXKXIZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,6-trimethyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine-3-carboxamide
• IUPAC传统名: N,6,6-trimethyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine-3-carboxamide
• 别名: N,6,6-trimethyl-5-oxo-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-thiomorpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.517153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37963292
• LogD (pH = 7.4): 0.37987593
• Log P: 0.38018578
• 摩尔折射率: 104.5396 cm^3
• 极化性: 36.20921 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.08
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4