3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 569532
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc(cc2)OC)O)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C27H33N3O6/c1-3-27(19-10-12-29(13-11-19)15-18-8-9-20(34-2)14-22(18)31)25(32)30(26(33)28-27)16-21-17-35-23-6-4-5-7-24(23)36-21/h4-9,14,19,21,31H,3,10-13,15-17H2,1-2H3,(H,28,33)
• InChIKey: CEGUEKLWMCONCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(2-hydroxy-4-methoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.050639216
• LogD (pH = 7.4): 1.5598433
• Log P: 2.233498
• 摩尔折射率: 132.9678 cm^3
• 极化性: 51.96628 Å^3
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.203135
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: 3.09
• LOG S: -4.49
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7