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

• ChemBase编号: 438132
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCC1(c2ccccc2)CCOCC1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-22-17(24)14(12-20-18(22)25)11-16(23)21-13-19(7-9-26-10-8-19)15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3,(H,20,25)(H,21,23)
• InChIKey: RYZMSAOGJQDJMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5592785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2385838
• LogD (pH = 7.4): 0.23829015
• Log P: 0.23858757
• 摩尔折射率: 95.995 cm^3
• 极化性: 36.921143 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5