5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridin-2-amine

• ChemBase编号: 850716
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1c(noc1c1cnc(N(CC2OCCOC2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N(CC1COCCO1)C
• InChI: InChI=1S/C19H19ClN4O3/c1-24(11-16-12-25-7-8-26-16)17-6-5-14(10-21-17)19-22-18(23-27-19)13-3-2-4-15(20)9-13/h2-6,9-10,16H,7-8,11-12H2,1H3
• InChIKey: YPSAJBDTZRBBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-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): 3.9231522
• LogD (pH = 7.4): 4.0073795
• Log P: 4.008572
• 摩尔折射率: 124.365 cm^3
• 极化性: 39.82648 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.38
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5