5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 444339
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(OCC=C)ccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C
• InChI: InChI=1S/C26H32N4O4S/c1-4-15-34-21-8-6-7-19(16-21)23(31)29-12-9-20(10-13-29)26(5-2)24(32)30(25(33)28-26)14-11-22-18(3)27-17-35-22/h4,6-8,16-17,20H,1,5,9-15H2,2-3H3,(H,28,33)
• InChIKey: GNBYXSAFEAVQIN-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-[3-(prop-2-en-1-yloxy)benzoyl]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-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-{1-[3-(allyloxy)benzoyl]-4-piperidinyl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.0120735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.018162
• LogD (pH = 7.4): 3.018382
• Log P: 3.018491
• 摩尔折射率: 134.8241 cm^3
• 极化性: 51.350258 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.59
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8