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

• ChemBase编号: 415729
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccc(c2)C)C)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C28H35N3O4/c1-4-28(22-11-13-30(14-12-22)16-21-15-19(2)9-10-20(21)3)26(32)31(27(33)29-28)17-23-18-34-24-7-5-6-8-25(24)35-23/h5-10,15,22-23H,4,11-14,16-18H2,1-3H3,(H,29,33)
• InChIKey: SDHFLNXNDCPISI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.421949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3097945
• LogD (pH = 7.4): 2.8581362
• Log P: 4.5540433
• 摩尔折射率: 134.6061 cm^3
• 极化性: 52.343388 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.59
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5