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

• ChemBase编号: 368078
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(Cc1c(cncc1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C19H20N4O3/c1-13-10-20-9-8-16(13)11-23(2)12-17-21-18(22-26-17)14-4-6-15(7-5-14)19(24)25-3/h4-10H,11-12H2,1-3H3
• InChIKey: RSZXYZRECQBIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({methyl[(3-methyl-4-pyridinyl)methyl]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): 2.02176
• LogD (pH = 7.4): 3.2162032
• Log P: 3.2946928
• 摩尔折射率: 109.4771 cm^3
• 极化性: 37.645718 Å^3
• 极化表面积: 81.35 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: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.21
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6