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

• ChemBase编号: 690611
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(onc1COC)c1cnc(N(CC2CCOCC2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CC1CCOCC1)C
• InChI: InChI=1S/C16H22N4O3/c1-20(10-12-5-7-22-8-6-12)15-4-3-13(9-17-15)16-18-14(11-21-2)19-23-16/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: OZWWYQQLXFCAFT-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-(oxan-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9750613
• LogD (pH = 7.4): 2.0636742
• Log P: 2.064936
• 摩尔折射率: 98.7322 cm^3
• 极化性: 33.210415 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: 0.98
• LOG S: -2.32
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5