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

• ChemBase编号: 356410
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/c2ccccc2)/C)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C29H35N3O4/c1-3-29(23-13-15-31(16-14-23)18-21(2)17-22-9-5-4-6-10-22)27(33)32(28(34)30-29)19-24-20-35-25-11-7-8-12-26(25)36-24/h4-12,17,23-24H,3,13-16,18-20H2,1-2H3,(H,30,34)/b21-17+
• InChIKey: PUKQSOCHCMSJOJ-HEHNFIMWSA-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.3947315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4141209
• LogD (pH = 7.4): 3.1413188
• Log P: 4.3804774
• 摩尔折射率: 139.1243 cm^3
• 极化性: 54.172836 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6