N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 625919
• 分子式: C14H14N2O4S
• 平均质量: 306.33696
• 单一同位素质量: 306.06742794
• SMILES: c1(c2c(cs1)OCCO2)C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C14H14N2O4S/c1-8-5-9(2)16(11(17)6-8)15-14(18)13-12-10(7-21-13)19-3-4-20-12/h5-7H,3-4H2,1-2H3,(H,15,18)
• InChIKey: RNIHERLXRQNNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.958042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1530335
• LogD (pH = 7.4): 1.1529285
• Log P: 1.1530348
• 摩尔折射率: 79.5301 cm^3
• 极化性: 29.132776 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.44
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2