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

• ChemBase编号: 402353
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(O)cccc2)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C26H31N3O5/c1-2-26(19-11-13-28(14-12-19)15-18-7-3-4-8-21(18)30)24(31)29(25(32)27-26)16-20-17-33-22-9-5-6-10-23(22)34-20/h3-10,19-20,30H,2,11-17H2,1H3,(H,27,32)
• InChIKey: AQCPDNQHZAYBTQ-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-hydroxyphenyl)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-hydroxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(2-hydroxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 8.278062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.026353907
• LogD (pH = 7.4): 1.4709233
• Log P: 2.2511744
• 摩尔折射率: 126.5046 cm^3
• 极化性: 49.43365 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.62
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5