N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]oxane-2-carboxamide

• ChemBase编号: 852081
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(cn(nc1)C)CN(C(=O)C1OCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCO1)Cc1cnn(c1)C
• InChI: InChI=1S/C14H23N3O3/c1-16-10-12(9-15-16)11-17(6-8-19-2)14(18)13-5-3-4-7-20-13/h9-10,13H,3-8,11H2,1-2H3
• InChIKey: OBYFUJUJURIHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]oxane-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]oxane-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.962032
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41054198
• LogD (pH = 7.4): 0.41062135
• Log P: 0.41062236
• 摩尔折射率: 87.1595 cm^3
• 极化性: 29.211529 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6