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

• ChemBase编号: 527541
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC1)C/C=C/c1occc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C26H33N3O5/c1-32-17-15-29-24(30)26(27-25(29)31,19-20-6-3-7-23(18-20)33-2)21-10-13-28(14-11-21)12-4-8-22-9-5-16-34-22/h3-9,16,18,21H,10-15,17,19H2,1-2H3,(H,27,31)/b8-4+
• InChIKey: GJGHGNSIIYMVJP-XBXARRHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.218154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47043964
• LogD (pH = 7.4): 2.2021916
• Log P: 2.7518997
• 摩尔折射率: 130.1183 cm^3
• 极化性: 49.954224 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.23
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8