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

• ChemBase编号: 451984
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCC(=O)OC)cc1
• Canonical SMILES: COC(=O)CNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H18N4O4/c1-24-14-6-3-12(4-7-14)9-16-21-18(26-22-16)13-5-8-15(19-10-13)20-11-17(23)25-2/h3-8,10H,9,11H2,1-2H3,(H,19,20)
• InChIKey: MPBXIJRHMMFZHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.526157
• LogD (pH = 7.4): 2.5262947
• Log P: 2.5262964
• 摩尔折射率: 106.7893 cm^3
• 极化性: 36.144737 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.61
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6