N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 461070
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H19N3O5/c1-10(11-3-4-13-14(7-11)25-6-5-24-13)19-15(21)8-12-9-18-17(23)20(2)16(12)22/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,23)(H,19,21)
• InChIKey: DMAIQXHCHAEKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04082718
• LogD (pH = 7.4): -0.04112093
• Log P: -0.040823426
• 摩尔折射率: 88.1972 cm^3
• 极化性: 33.9536 Å^3
• 极化表面积: 96.97 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: 0.87
• LOG S: -2.46
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4