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

• ChemBase编号: 352427
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC1)C/C=C/C(C)C)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)C/C=C/C(C)C
• InChI: InChI=1S/C25H37N3O4/c1-19(2)7-6-12-27-13-10-21(11-14-27)25(18-20-8-5-9-22(17-20)32-4)23(29)28(15-16-31-3)24(30)26-25/h5-9,17,19,21H,10-16,18H2,1-4H3,(H,26,30)/b7-6+
• InChIKey: HEBIYQLIEGGILP-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 11.407834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27481556
• LogD (pH = 7.4): 2.01235
• Log P: 3.2067368
• 摩尔折射率: 126.782 cm^3
• 极化性: 48.93167 Å^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.36