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

• ChemBase编号: 667977
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2c(NCC(=O)OCC)cccc2)cc1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C21H22N4O4/c1-3-28-19(26)13-22-18-7-5-4-6-17(18)21(27)23-12-15-8-10-16(11-9-15)20-24-14(2)29-25-20/h4-11,22H,3,12-13H2,1-2H3,(H,23,27)
• InChIKey: WRRCQXUUFACQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[2-({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}carbamoyl)phenyl]amino}acetate
• IUPAC传统名: ethyl 2-{[2-({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}carbamoyl)phenyl]amino}acetate
• 别名: ethyl {[2-({[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]amino}carbonyl)phenyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 13.3797035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2625396
• LogD (pH = 7.4): 3.2625394
• Log P: 3.2625399
• 摩尔折射率: 120.9097 cm^3
• 极化性: 41.032753 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.7
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9