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

• ChemBase编号: 375939
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: C1(=O)N(c2c(C(=O)NCc3c(ccs3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1sccc1C
• InChI: InChI=1S/C17H17N3O3S/c1-11-7-9-24-14(11)10-18-16(22)12-4-2-3-5-13(12)20-8-6-15(21)19-17(20)23/h2-5,7,9H,6,8,10H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: NRIIUXGRWFSQPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.123674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.893518
• LogD (pH = 7.4): 1.8934379
• Log P: 1.893519
• 摩尔折射率: 90.9386 cm^3
• 极化性: 34.109257 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.25
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4