N-[5-({4-[4-ethyl-1-(2-methylprop-2-en-1-yl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 324911
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C21H30N4O3S/c1-5-21(19(27)25(12-14(2)3)20(28)23-21)16-8-10-24(11-9-16)13-17-6-7-18(29-17)22-15(4)26/h6-7,16H,2,5,8-13H2,1,3-4H3,(H,22,26)(H,23,28)
• InChIKey: AOJSRUUBEDBAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({4-[4-ethyl-1-(2-methylprop-2-en-1-yl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({4-[4-ethyl-1-(2-methylprop-2-en-1-yl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-[5-({4-[4-ethyl-1-(2-methyl-2-propen-1-yl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.9883375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13479927
• LogD (pH = 7.4): 1.6379573
• Log P: 2.443779
• 摩尔折射率: 114.1646 cm^3
• 极化性: 43.768875 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -4.14
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6