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

• ChemBase编号: 456082
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: n1c(noc1c1cnc(NCC2OCCOC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)NCC1COCCO1
• InChI: InChI=1S/C18H17ClN4O3/c19-14-3-1-2-12(8-14)17-22-18(26-23-17)13-4-5-16(20-9-13)21-10-15-11-24-6-7-25-15/h1-5,8-9,15H,6-7,10-11H2,(H,20,21)
• InChIKey: IDNIOGRNMAXKTL-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)pyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.298248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2450361
• LogD (pH = 7.4): 3.3610697
• Log P: 3.3627806
• 摩尔折射率: 120.1302 cm^3
• 极化性: 37.990944 Å^3
• 极化表面积: 82.3 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: 1
• Log P: 3.1
• LOG S: -4.82
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5