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

• ChemBase编号: 549993
• 分子式: C20H17ClN4O5
• 平均质量: 428.82578
• 单一同位素质量: 428.08874734
• SMILES: c1(nonc1C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(Cl)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nonc2C)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN4O5/c1-11-17(25-30-24-11)19(27)22-10-12-7-13(20(28)29-2)9-14(8-12)23-18(26)15-5-3-4-6-16(15)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: ADGIQJCVVNOUNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.497357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.577507
• LogD (pH = 7.4): 2.5774763
• Log P: 2.5775075
• 摩尔折射率: 111.5994 cm^3
• 极化性: 40.550003 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.02
• LOG S: -5.69
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6