N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 592785
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(C(O)(CC=C)CC=C)C)C
• Canonical SMILES: C=CCC(C(NC(=O)c1cc(=O)n(c(=O)n1C)C)C)(CC=C)O
• InChI: InChI=1S/C16H23N3O4/c1-6-8-16(23,9-7-2)11(3)17-14(21)12-10-13(20)19(5)15(22)18(12)4/h6-7,10-11,23H,1-2,8-9H2,3-5H3,(H,17,21)
• InChIKey: IETLOTQLNHKNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.024811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38625163
• LogD (pH = 7.4): 0.38625184
• Log P: 0.38625193
• 摩尔折射率: 87.8932 cm^3
• 极化性: 33.035725 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -3.47
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 7