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

• ChemBase编号: 380849
• 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(Cc2cc(O)ccc2)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C26H31N3O5/c1-2-26(19-10-12-28(13-11-19)15-18-6-5-7-20(30)14-18)24(31)29(25(32)27-26)16-21-17-33-22-8-3-4-9-23(22)34-21/h3-9,14,19,21,30H,2,10-13,15-17H2,1H3,(H,27,32)
• InChIKey: HNHAWFHSLPJSCC-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-[(3-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-[(3-hydroxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(3-hydroxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.443212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6174383
• LogD (pH = 7.4): 2.3857071
• Log P: 3.0165431
• 摩尔折射率: 126.5046 cm^3
• 极化性: 49.433445 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: 3.04
• LOG S: -4.57
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5