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

• ChemBase编号: 851189
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: n1c(noc1CN(C(=O)c1ccc(C(=O)OC)cc1)C)c1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H16N4O4/c1-22(17(23)13-3-5-14(6-4-13)18(24)25-2)11-15-20-16(21-26-15)12-7-9-19-10-8-12/h3-10H,11H2,1-2H3
• InChIKey: CFCLKBWWQXKQAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1112022
• LogD (pH = 7.4): 2.1117444
• Log P: 2.1117513
• 摩尔折射率: 104.765 cm^3
• 极化性: 35.39262 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 6