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

• ChemBase编号: 708017
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1CCOC)c1cnc(N(Cc2cc(ncc2)C)C)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-13-10-14(6-8-19-13)12-23(2)17-5-4-15(11-20-17)18-21-16(22-25-18)7-9-24-3/h4-6,8,10-11H,7,9,12H2,1-3H3
• InChIKey: QMOTWFNUNJNJET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.11885
• LogD (pH = 7.4): 2.5961118
• Log P: 2.6060035
• 摩尔折射率: 107.1853 cm^3
• 极化性: 36.239094 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 2.75
• LOG S: -2.72
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7