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

• ChemBase编号: 323703
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C29H37N3O4/c1-22(18-23-8-5-4-6-9-23)21-31-14-12-25(13-15-31)29(20-24-10-7-11-26(19-24)36-3)27(33)32(16-17-35-2)28(34)30-29/h4-11,18-19,25H,12-17,20-21H2,1-3H3,(H,30,34)/b22-18+
• InChIKey: MKTSOFPHLGRCHL-RELWKKBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.450644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96039045
• LogD (pH = 7.4): 2.6848614
• Log P: 3.9350142
• 摩尔折射率: 142.0094 cm^3
• 极化性: 54.91489 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8