methyl 3-(2-methoxybenzamido)-5-{[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]methyl}benzoate

• ChemBase编号: 482146
• 分子式: C21H20N4O6
• 平均质量: 424.4067
• 单一同位素质量: 424.13828438
• SMILES: c1(nonc1C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(OC)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nonc2C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C21H20N4O6/c1-12-18(25-31-24-12)20(27)22-11-13-8-14(21(28)30-3)10-15(9-13)23-19(26)16-6-4-5-7-17(16)29-2/h4-10H,11H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: FRNLFKPYFUWSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxybenzamido)-5-{[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-methoxybenzamido)-5-{[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(2-methoxybenzoyl)amino]-5-({[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.518118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8157912
• LogD (pH = 7.4): 1.8157618
• Log P: 1.8157916
• 摩尔折射率: 113.2578 cm^3
• 极化性: 41.152637 Å^3
• 极化表面积: 132.65 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: 8
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.14
• 极化表面积: 132.65 Å^2
• 可自由旋转的化学键: 6