N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-propylacetamide

• ChemBase编号: 406758
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(C1Cc2c(C1)cccc2)CCC
• Canonical SMILES: CCCN(C1Cc2c(C1)cccc2)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H23N3O3/c1-2-9-20(15-10-13-5-3-4-6-14(13)11-15)17(23)12-21-16(22)7-8-19-18(21)24/h3-6,15H,2,7-12H2,1H3,(H,19,24)
• InChIKey: NTTQDNWLPXSODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-propylacetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-propylacetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.617914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1209815
• LogD (pH = 7.4): 1.1209811
• Log P: 1.1209815
• 摩尔折射率: 89.9624 cm^3
• 极化性: 34.61203 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.47
• LOG S: -2.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5