N-[5-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-propylimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 378393
• 分子式: C23H34N4O4S
• 平均质量: 462.60546
• 单一同位素质量: 462.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C23H34N4O4S/c1-3-10-23(21(29)27(22(30)25-23)14-18-5-4-13-31-18)17-8-11-26(12-9-17)15-19-6-7-20(32-19)24-16(2)28/h6-7,17-18H,3-5,8-15H2,1-2H3,(H,24,28)(H,25,30)
• InChIKey: OFSMNUWDCHZPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-propylimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-propylimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-[5-({4-[2,5-dioxo-4-propyl-1-(tetrahydro-2-furanylmethyl)-4-imidazolidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.974328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24625257
• LogD (pH = 7.4): 1.5265025
• Log P: 2.3323255
• 摩尔折射率: 123.5756 cm^3
• 极化性: 47.68626 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -4.69
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6