N-(2-methoxyethyl)-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 649819
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(onc1CC(C)C)c1cnc(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-11(2)9-13-17-15(21-18-13)12-5-6-14(16-10-12)19(3)7-8-20-4/h5-6,10-11H,7-9H2,1-4H3
• InChIKey: BCHOMIBBMWEMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-(2-methoxyethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1234665
• LogD (pH = 7.4): 3.2088547
• Log P: 3.2100654
• 摩尔折射率: 93.8053 cm^3
• 极化性: 31.306976 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.42
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5