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

• ChemBase编号: 861198
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1C(C)C)c1cnc(NCc2ccc(C(=O)OC)cc2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H20N4O3/c1-12(2)17-22-18(26-23-17)15-8-9-16(21-11-15)20-10-13-4-6-14(7-5-13)19(24)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,21)
• InChIKey: NQZJHAAHARFBSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.449118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.15959
• LogD (pH = 7.4): 4.2715
• Log P: 4.2731414
• 摩尔折射率: 110.5898 cm^3
• 极化性: 37.260994 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 3.37
• LOG S: -5.75
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5