5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 824017
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H30N4O3/c1-3-21-7-9-22(10-8-21)14-16-12-17(19-25-16)18(23)20(2)13-15-6-4-5-11-24-15/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: UGLCNJWIZPMERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3277789
• LogD (pH = 7.4): 0.4032522
• Log P: 0.9501171
• 摩尔折射率: 98.0744 cm^3
• 极化性: 37.24535 Å^3
• 极化表面积: 62.05 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: -1.9
• LOG S: -1.44
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6