1,1-dioxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 860857
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2c3c(ccc2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C15H20N2O3S/c18-15(17-8-10-21(19,20)11-9-17)16-14-7-3-5-12-4-1-2-6-13(12)14/h3,5,7H,1-2,4,6,8-11H2,(H,16,18)
• InChIKey: FVDWKHRVBFRQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: 1,1-dioxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(5,6,7,8-tetrahydronaphthalen-1-yl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.502545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4373738
• LogD (pH = 7.4): 1.4373735
• Log P: 1.4373738
• 摩尔折射率: 82.4751 cm^3
• 极化性: 31.8246 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.48
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1