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

• ChemBase编号: 662458
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CC1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)CC1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-3-22-10-12-23(13-11-22)16-18-14-19(21-26-18)20(25)24(4-2)15-17-8-6-5-7-9-17/h14,17H,3-13,15-16H2,1-2H3
• InChIKey: QTMZWGZNUBZAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2801688
• LogD (pH = 7.4): 2.0111966
• Log P: 2.5580506
• 摩尔折射率: 105.7123 cm^3
• 极化性: 40.212646 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: 0.65
• LOG S: -2.4
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7