2-methoxy-5-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)amino]-N-methylbenzamide

• ChemBase编号: 819764
• 分子式: C16H21N5O5
• 平均质量: 363.36844
• 单一同位素质量: 363.1542688
• SMILES: n1c(noc1CCNC(=O)Nc1cc(C(=O)NC)c(cc1)OC)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc(c(c1)C(=O)NC)OC
• InChI: InChI=1S/C16H21N5O5/c1-17-15(22)11-8-10(4-5-12(11)25-3)19-16(23)18-7-6-14-20-13(9-24-2)21-26-14/h4-5,8H,6-7,9H2,1-3H3,(H,17,22)(H2,18,19,23)
• InChIKey: TYDBPCHILFKLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)amino]-N-methylbenzamide
• IUPAC传统名: 2-methoxy-5-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)amino]-N-methylbenzamide
• 别名: 2-methoxy-5-{[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)carbonyl]amino}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.464215
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2714566
• LogD (pH = 7.4): 0.2714563
• Log P: 0.27145666
• 摩尔折射率: 95.2656 cm^3
• 极化性: 34.62075 Å^3
• 极化表面积: 127.61 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: 3
• Log P: -0.65
• LOG S: -2.6
• 极化表面积: 127.61 Å^2
• 可自由旋转的化学键: 8