N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 851583
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2onc(c2)C)CC=C)(CC1)C
• Canonical SMILES: C=CCN(C1(C)CCS(=O)(=O)C1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C14H20N2O4S/c1-4-6-16(14(3)5-7-21(18,19)10-14)13(17)9-12-8-11(2)15-20-12/h4,8H,1,5-7,9-10H2,2-3H3
• InChIKey: UCDVUIGRYBLEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5407744
• LogD (pH = 7.4): -0.54076964
• Log P: -0.5407696
• 摩尔折射率: 79.2441 cm^3
• 极化性: 30.979563 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.46
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5