5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 445722
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(CC1CCCO1)C
• InChI: InChI=1S/C20H22N4O3/c1-24(13-17-4-3-11-26-17)18-10-7-15(12-21-18)20-22-19(23-27-20)14-5-8-16(25-2)9-6-14/h5-10,12,17H,3-4,11,13H2,1-2H3
• InChIKey: SBUNYTKNMJVVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2-furanylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8303869
• LogD (pH = 7.4): 3.91477
• Log P: 3.9159648
• 摩尔折射率: 124.4899 cm^3
• 极化性: 39.762665 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.55
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5