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

• ChemBase编号: 395343
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc3c(cc2)cccc3)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H29N5O3S/c1-3-26(24(33)31(25(34)29-26)15-12-22-17(2)27-16-35-22)19-10-13-30(14-11-19)23(32)21-9-8-18-6-4-5-7-20(18)28-21/h4-9,16,19H,3,10-15H2,1-2H3,(H,29,34)
• InChIKey: DLHMCOIHQHFZDR-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-(quinoline-2-carbonyl)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-(quinoline-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-quinolinylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.154701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9880846
• LogD (pH = 7.4): 2.9883378
• Log P: 2.9884174
• 摩尔折射率: 132.7475 cm^3
• 极化性: 51.97805 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.51
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5