N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 470605
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N3O4/c1-18(2,25)9-7-12-3-5-13(6-4-12)15(22)19-10-8-14-11-20-17(24)21-16(14)23/h3-6,11,25H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23,24)
• InChIKey: LLXSSQJJSJUZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.012739
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.77730715
• LogD (pH = 7.4): 0.77627456
• Log P: 0.77732056
• 摩尔折射率: 93.8568 cm^3
• 极化性: 35.44936 Å^3
• 极化表面积: 107.53 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: 4
• Log P: 1.01
• LOG S: -2.58
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7