5-ethyl-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 462011
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/c2occc2)/C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C24H32N4O3S/c1-4-24(22(29)28(23(30)26-24)12-9-21-18(3)25-16-32-21)19-7-10-27(11-8-19)15-17(2)14-20-6-5-13-31-20/h5-6,13-14,16,19H,4,7-12,15H2,1-3H3,(H,26,30)/b17-14+
• InChIKey: RYQWYQIZGVEPSX-SAPNQHFASA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-4-piperidinyl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.218481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45091748
• LogD (pH = 7.4): 2.2226224
• Log P: 3.0018404
• 摩尔折射率: 125.8606 cm^3
• 极化性: 48.129433 Å^3
• 极化表面积: 78.68 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: 3.07
• LOG S: -5.43
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7