N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(2,3-dimethylphenoxy)acetamide

• ChemBase编号: 841496
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: O=C(COc1cccc(c1C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H23N3O3/c1-12-6-5-7-16(15(12)4)24-11-17(22)19-8-9-21-14(3)10-13(2)20-18(21)23/h5-7,10H,8-9,11H2,1-4H3,(H,19,22)
• InChIKey: PMGMRTBBLVMCBJ-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]-2-(2,3-dimethylphenoxy)acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(2,3-dimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.190627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6010264
• LogD (pH = 7.4): 1.6010265
• Log P: 1.6010265
• 摩尔折射率: 93.7092 cm^3
• 极化性: 35.133812 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6