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

• ChemBase编号: 412418
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1CN(CCN1CCCC1)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)CCN1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-3-22(12-13-23-10-4-5-11-23)14-17-20-18(21-26-17)15-6-8-16(9-7-15)19(24)25-2/h6-9H,3-5,10-14H2,1-2H3
• InChIKey: TVEUIHOXOQSQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23294792
• LogD (pH = 7.4): 1.455446
• Log P: 3.028537
• 摩尔折射率: 112.2889 cm^3
• 极化性: 39.034748 Å^3
• 极化表面积: 71.7 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -1.32
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7