N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 467205
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O5/c1-11-8-20(17(23)19-16(11)22)9-15(21)18-7-6-12-10-24-13-4-2-3-5-14(13)25-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)(H,19,22,23)
• InChIKey: QRMCVUUYEPEPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09321899
• LogD (pH = 7.4): 0.09215893
• Log P: 0.09323252
• 摩尔折射率: 87.6086 cm^3
• 极化性: 33.95851 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.33
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5