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

• ChemBase编号: 764795
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C19H33N5O2/c1-4-23-9-11-24(12-10-23)15-17-13-18(20-26-17)19(25)22(3)14-16-7-5-6-8-21(16)2/h13,16H,4-12,14-15H2,1-3H3
• InChIKey: DBFIKIALINPINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.792594
• LogD (pH = 7.4): -0.2916784
• Log P: 1.015737
• 摩尔折射率: 105.05 cm^3
• 极化性: 39.901398 Å^3
• 极化表面积: 56.06 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: -1.46
• LOG S: -1.91
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 6