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

• ChemBase编号: 450071
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C17H24N4O2S/c1-3-20-5-7-21(8-6-20)12-15-10-16(18-23-15)17(22)19(2)11-14-4-9-24-13-14/h4,9-10,13H,3,5-8,11-12H2,1-2H3
• InChIKey: HOSULZQTNUZQKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6859996
• LogD (pH = 7.4): 1.0450264
• Log P: 1.5918745
• 摩尔折射率: 96.9371 cm^3
• 极化性: 36.317585 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.19
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6