methyl 4-[5-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 862672
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1c(noc1CN(C(c1sccc1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C18H19N3O3S/c1-12(15-5-4-10-25-15)21(2)11-16-19-17(20-24-16)13-6-8-14(9-7-13)18(22)23-3/h4-10,12H,11H2,1-3H3
• InChIKey: SLSQKUGVKMKYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({methyl[1-(2-thienyl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.643631
• LogD (pH = 7.4): 4.136675
• Log P: 4.350245
• 摩尔折射率: 107.9015 cm^3
• 极化性: 37.285034 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6