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

• ChemBase编号: 428589
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1ccccc1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H33N3O4/c1-27(22-14-17-29(18-15-22)16-8-11-20-9-5-4-6-10-20)25(31)30(26(32)28-27)19-21-12-7-13-23(33-2)24(21)34-3/h4-13,22H,14-19H2,1-3H3,(H,28,32)/b11-8+
• InChIKey: RFXMAJJOESIKEN-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4056015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88423425
• LogD (pH = 7.4): 2.6521654
• Log P: 3.649104
• 摩尔折射率: 133.1407 cm^3
• 极化性: 51.21439 Å^3
• 极化表面积: 71.11 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: 3.65
• LOG S: -5.63
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6