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

• ChemBase编号: 643753
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(CC(=O)OC)C)cc1
• Canonical SMILES: COC(=O)CN(c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H20N4O4/c1-23(12-18(24)26-3)17-9-6-14(11-20-17)19-21-16(22-27-19)10-13-4-7-15(25-2)8-5-13/h4-9,11H,10,12H2,1-3H3
• InChIKey: VGZLLOOZLKLZDU-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)(methyl)amino]acetate
• IUPAC传统名: methyl 2-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)(methyl)amino]acetate
• 别名: methyl N-{5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1719875
• LogD (pH = 7.4): 3.1720867
• Log P: 3.172088
• 摩尔折射率: 111.0241 cm^3
• 极化性: 37.979305 Å^3
• 极化表面积: 90.58 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: 0
• Log P: 2.49
• LOG S: -4.17
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6