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

• ChemBase编号: 828133
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CCC(C)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(CCC(C)C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-20-8-10-21(11-9-20)13-15-12-16(18-23-15)17(22)19(4)7-6-14(2)3/h12,14H,5-11,13H2,1-4H3
• InChIKey: UPJPIOQJHXRDSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58003235
• LogD (pH = 7.4): 1.151002
• Log P: 1.6978775
• 摩尔折射率: 93.6409 cm^3
• 极化性: 35.41951 Å^3
• 极化表面积: 52.82 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: 0
• Log P: -0.53
• LOG S: -2.41
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7