5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 444654
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(Oc2ccccc2)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C25H32N4O4S/c1-4-25(23(31)29(24(32)27-25)15-12-21-17(2)26-16-34-21)19-10-13-28(14-11-19)22(30)18(3)33-20-8-6-5-7-9-20/h5-9,16,18-19H,4,10-15H2,1-3H3,(H,27,32)
• InChIKey: AEZWVSJIDNAHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-phenoxypropanoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.137542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6760771
• LogD (pH = 7.4): 2.6763232
• Log P: 2.676406
• 摩尔折射率: 128.9837 cm^3
• 极化性: 49.97528 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 2.39
• LOG S: -5.18
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7