N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 430647
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)12-25-17-7-5-16(6-8-17)18(23)20-9-10-22-15(4)11-14(3)21-19(22)24/h5-8,11H,1,9-10,12H2,2-4H3,(H,20,23)
• InChIKey: VBXBIOJSXSKQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.044185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.728394
• LogD (pH = 7.4): 1.7283945
• Log P: 1.7283945
• 摩尔折射率: 98.2431 cm^3
• 极化性: 36.66275 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7