N-methyl-2-(oxan-2-ylmethoxy)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 557024
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N(CCc1ccncc1)C)COCC1OCCCC1
• Canonical SMILES: O=C(N(CCc1ccncc1)C)COCC1CCCCO1
• InChI: InChI=1S/C16H24N2O3/c1-18(10-7-14-5-8-17-9-6-14)16(19)13-20-12-15-4-2-3-11-21-15/h5-6,8-9,15H,2-4,7,10-13H2,1H3
• InChIKey: ZOEHPOSGLHQQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxan-2-ylmethoxy)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(oxan-2-ylmethoxy)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: N-methyl-N-(2-pyridin-4-ylethyl)-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.847946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7852693
• LogD (pH = 7.4): 0.8998257
• Log P: 0.90156186
• 摩尔折射率: 80.7791 cm^3
• 极化性: 31.556557 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.49
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7