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

• ChemBase编号: 840342
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(=O)N(c2c(C(=O)NCC3(OCCC3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCC1(C)CCCO1
• InChI: InChI=1S/C17H21N3O4/c1-17(8-4-10-24-17)11-18-15(22)12-5-2-3-6-13(12)20-9-7-14(21)19-16(20)23/h2-3,5-6H,4,7-11H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: HSLFNJGTWCPJHP-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-methyloxolan-2-yl)methyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-methyloxolan-2-yl)methyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(2-methyltetrahydrofuran-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.12375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4419077
• LogD (pH = 7.4): 0.44182774
• Log P: 0.44190884
• 摩尔折射率: 87.2878 cm^3
• 极化性: 33.28172 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.39
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4