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

• ChemBase编号: 398048
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H17N3O4S/c1-9-7-10(2)18(15(20)17-9)4-3-16-14(19)13-12-11(8-23-13)21-5-6-22-12/h7-8H,3-6H2,1-2H3,(H,16,19)
• InChIKey: RLRXSLWCHHYGPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.465384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3374685
• LogD (pH = 7.4): 0.33746824
• Log P: 0.33746856
• 摩尔折射率: 86.1825 cm^3
• 极化性: 31.96147 Å^3
• 极化表面积: 80.23 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: -0.34
• LOG S: -2.67
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4