{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 484692
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: n1c(noc1CN(Cc1ncc(cc1)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN4O/c1-3-13-7-8-16(20-10-13)11-23(2)12-17-21-18(22-24-17)14-5-4-6-15(19)9-14/h4-10H,3,11-12H2,1-2H3
• InChIKey: JDUNCCGLDDENLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9666388
• LogD (pH = 7.4): 4.374078
• Log P: 4.3827615
• 摩尔折射率: 106.3354 cm^3
• 极化性: 36.926353 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.54
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5