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

• ChemBase编号: 663550
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(onc1COC)c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CC1CCCO1)C
• InChI: InChI=1S/C15H20N4O3/c1-19(9-12-4-3-7-21-12)14-6-5-11(8-16-14)15-17-13(10-20-2)18-22-15/h5-6,8,12H,3-4,7,9-10H2,1-2H3
• InChIKey: QYHYUUYZBYLSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-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): 1.9534577
• LogD (pH = 7.4): 2.0379431
• Log P: 2.0391395
• 摩尔折射率: 93.6934 cm^3
• 极化性: 31.375772 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: 1.21
• LOG S: -2.57
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5