N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 824572
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-20-16(22)13(9-19-17(20)23)7-15(21)18-8-11-6-12-4-2-3-5-14(12)24-10-11/h2-5,9,11H,6-8,10H2,1H3,(H,18,21)(H,19,23)
• InChIKey: WRJKAEQYLFPNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.093451865
• LogD (pH = 7.4): 0.093158215
• Log P: 0.093455635
• 摩尔折射率: 86.6804 cm^3
• 极化性: 33.239204 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.79
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4