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

• ChemBase编号: 465518
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1occc1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C23H30N4O3S/c1-3-23(18-8-12-26(13-9-18)11-4-6-19-7-5-15-30-19)21(28)27(22(29)25-23)14-10-20-17(2)24-16-31-20/h4-7,15-16,18H,3,8-14H2,1-2H3,(H,25,29)/b6-4+
• InChIKey: UBCOCOZEUUEKQU-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(2E)-3-(furan-2-yl)prop-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)prop-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-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: 11.169124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48720258
• LogD (pH = 7.4): 2.2167826
• Log P: 2.758479
• 摩尔折射率: 121.5786 cm^3
• 极化性: 46.29351 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: 2.67
• LOG S: -5.16
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7