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

• ChemBase编号: 484885
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(Cc1ncccc1)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-3-23(12-16-6-4-5-11-20-16)13-17-21-18(22-26-17)14-7-9-15(10-8-14)19(24)25-2/h4-11H,3,12-13H2,1-2H3
• InChIKey: UXHVMYAROVZZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[ethyl(pyridin-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[ethyl(pyridin-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[ethyl(2-pyridinylmethyl)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): 2.7728536
• LogD (pH = 7.4): 3.2908556
• Log P: 3.3037806
• 摩尔折射率: 108.6623 cm^3
• 极化性: 37.7226 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.71
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8