N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 762331
• 分子式: C12H18N2O4S
• 平均质量: 286.34732
• 单一同位素质量: 286.09872807
• SMILES: c1(cc(no1)C(C)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H18N2O4S/c1-8(2)10-5-11(18-14-10)12(15)13-6-9-3-4-19(16,17)7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,15)
• InChIKey: NZAJAJJYAVODBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-isopropyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.449429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39536795
• LogD (pH = 7.4): -0.39540118
• Log P: -0.39536685
• 摩尔折射率: 71.0937 cm^3
• 极化性: 27.384785 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -1.65
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4