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

• ChemBase编号: 363365
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(CC)C1CCN(CC1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C26H34N4O4S/c1-4-26(20-12-14-29(15-13-20)17-22-9-10-23(35-22)27-18(2)31)24(32)30(25(33)28-26)16-11-19-5-7-21(34-3)8-6-19/h5-10,20H,4,11-17H2,1-3H3,(H,27,31)(H,28,33)
• InChIKey: KETIEPYTHLYGJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.909794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7460529
• LogD (pH = 7.4): 2.5187824
• Log P: 3.324631
• 摩尔折射率: 136.5507 cm^3
• 极化性: 52.433144 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.41
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7