2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]benzamide

• ChemBase编号: 469862
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: C1(=O)N(c2c(C(=O)NCCc3sc(cc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C18H19N3O3S/c1-12-6-7-13(25-12)8-10-19-17(23)14-4-2-3-5-15(14)21-11-9-16(22)20-18(21)24/h2-7H,8-11H2,1H3,(H,19,23)(H,20,22,24)
• InChIKey: VJWGMAYDSNKQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[2-(5-methyl-2-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.12377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3146186
• LogD (pH = 7.4): 2.3145385
• Log P: 2.3146195
• 摩尔折射率: 95.8191 cm^3
• 极化性: 35.944454 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5