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

• ChemBase编号: 476514
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(CCc1ncccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N4O3/c1-23(12-10-16-5-3-4-11-20-16)13-17-21-18(22-26-17)14-6-8-15(9-7-14)19(24)25-2/h3-9,11H,10,12-13H2,1-2H3
• InChIKey: LRIHLSKKNVMGEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3080572
• LogD (pH = 7.4): 2.8776364
• Log P: 3.1447768
• 摩尔折射率: 108.6131 cm^3
• 极化性: 37.6491 Å^3
• 极化表面积: 81.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.83
• 极化表面积: 81.35 Å^2