2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[3-(2-hydroxyphenyl)propyl]benzamide

• ChemBase编号: 449442
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(=O)N(c2c(C(=O)NCCCc3c(O)cccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCCc1ccccc1O
• InChI: InChI=1S/C20H21N3O4/c24-17-10-4-1-6-14(17)7-5-12-21-19(26)15-8-2-3-9-16(15)23-13-11-18(25)22-20(23)27/h1-4,6,8-10,24H,5,7,11-13H2,(H,21,26)(H,22,25,27)
• InChIKey: FLFGINSOFXOSSD-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-(2-hydroxyphenyl)propyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[3-(2-hydroxyphenyl)propyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[3-(2-hydroxyphenyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.362448
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8968214
• LogD (pH = 7.4): 1.8921989
• Log P: 1.8968809
• 摩尔折射率: 100.3444 cm^3
• 极化性: 37.9521 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.58
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6