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

• ChemBase编号: 330172
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1COC)c1cnc(N(Cc2ncc(cc2)CC)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C18H21N5O2/c1-4-13-5-7-15(19-9-13)11-23(2)17-8-6-14(10-20-17)18-21-16(12-24-3)22-25-18/h5-10H,4,11-12H2,1-3H3
• InChIKey: HTYGGKUJJGRTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1658592
• LogD (pH = 7.4): 3.2918954
• Log P: 3.293652
• 摩尔折射率: 107.0144 cm^3
• 极化性: 36.31604 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: 2.03
• LOG S: -4.17
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5