ethyl 2-{methyl[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}acetate

• ChemBase编号: 501084
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1c(onc1C)c1cnc(N(CC(=O)OCC)C)cc1
• Canonical SMILES: CCOC(=O)CN(c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C13H16N4O3/c1-4-19-12(18)8-17(3)11-6-5-10(7-14-11)13-15-9(2)16-20-13/h5-7H,4,8H2,1-3H3
• InChIKey: MSAUCBXYINUHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}acetate
• IUPAC传统名: ethyl 2-{methyl[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}acetate
• 别名: ethyl N-methyl-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.911738
• LogD (pH = 7.4): 1.9118376
• Log P: 1.9118389
• 摩尔折射率: 84.5876 cm^3
• 极化性: 27.735039 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.18
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4