5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 339001
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H31N3O5S/c1-2-10-26(24(31)29(25(32)27-26)13-9-20-4-3-16-35-20)19-7-11-28(12-8-19)23(30)18-5-6-21-22(17-18)34-15-14-33-21/h3-6,16-17,19H,2,7-15H2,1H3,(H,27,32)
• InChIKey: OYIPNXHPPNYGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.133164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3928916
• LogD (pH = 7.4): 3.3928134
• Log P: 3.3928926
• 摩尔折射率: 132.0625 cm^3
• 极化性: 50.681538 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.69
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5