N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-2-yl)acetamide

• ChemBase编号: 722036
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(cn(nc1)C)CN(C(=O)CC1OCCNC1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CNCCO1)Cc1cnn(c1)C
• InChI: InChI=1S/C14H24N4O3/c1-17-10-12(8-16-17)11-18(4-6-20-2)14(19)7-13-9-15-3-5-21-13/h8,10,13,15H,3-7,9,11H2,1-2H3
• InChIKey: VWPFEJNTSVETSR-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]-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-2-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6576257
• LogD (pH = 7.4): -1.9687166
• Log P: -0.89084864
• 摩尔折射率: 90.3972 cm^3
• 极化性: 30.74102 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.18
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7