N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 858439
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)OC)CC)nc(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)OCCN(C(=O)c1cc(C)nc(n1)C)CC
• InChI: InChI=1S/C18H23N3O3/c1-5-21(18(22)17-12-13(2)19-14(3)20-17)10-11-24-16-8-6-15(23-4)7-9-16/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: BJUCHZRZYJRWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1436496
• LogD (pH = 7.4): 2.143752
• Log P: 2.1437535
• 摩尔折射率: 92.202 cm^3
• 极化性: 35.072155 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.67
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7