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

• ChemBase编号: 693112
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(CC(=O)OCC)C)cc1
• Canonical SMILES: CCOC(=O)CN(c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H22N4O4/c1-4-27-19(25)13-24(2)18-10-7-15(12-21-18)20-22-17(23-28-20)11-14-5-8-16(26-3)9-6-14/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: DVRDMDZEMPFREX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.02
• LOG S: -4.82
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 115.7727 cm^3
• 极化性: 39.815228 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5217717
• LogD (pH = 7.4): 3.5218709
• Log P: 3.521872