2-(2,4-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide

• ChemBase编号: 436255
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(=O)N(c2c(C(=O)N([C@@H]3[C@@H](O)COC3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCN(C(=O)c1ccccc1N1CCC(=O)NC1=O)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H21N3O5/c1-2-19(13-9-25-10-14(13)21)16(23)11-5-3-4-6-12(11)20-8-7-15(22)18-17(20)24/h3-6,13-14,21H,2,7-10H2,1H3,(H,18,22,24)/t13-,14-/m0/s1
• InChIKey: AZKMGLUHGXDFCP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 11.122926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46584228
• LogD (pH = 7.4): -0.46592242
• Log P: -0.46584117
• 摩尔折射率: 88.7474 cm^3
• 极化性: 33.948147 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.12
• LOG S: -3.15
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4