2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 387584
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: n1c(noc1CN(C(=O)CC1CS(=O)(=O)CC1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O4S/c1-19(14(20)8-11-5-7-24(21,22)10-11)9-13-17-15(18-23-13)12-4-2-3-6-16-12/h2-4,6,11H,5,7-10H2,1H3
• InChIKey: HZCAKWJVNBMWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.21
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.13289812
• LogD (pH = 7.4): -0.132898
• Log P: -0.132898
• 摩尔折射率: 97.6995 cm^3
• 极化性: 34.308125 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6