5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 388401
• 分子式: C24H33N5O4S
• 平均质量: 487.61492
• 单一同位素质量: 487.22532556
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)CC(C)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C24H33N5O4S/c1-5-24(22(31)29(23(32)26-24)11-8-20-16(4)25-14-34-20)17-6-9-28(10-7-17)21(30)19-13-18(33-27-19)12-15(2)3/h13-15,17H,5-12H2,1-4H3,(H,26,32)
• InChIKey: BPSZWOOIXQVARV-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-[5-(2-methylpropyl)-1,2-oxazole-3-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(5-isobutyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.73769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6486495
• LogD (pH = 7.4): 2.6487784
• Log P: 2.6489797
• 摩尔折射率: 129.0915 cm^3
• 极化性: 48.745323 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -6.51
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6