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

• ChemBase编号: 521857
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OCC)cccc2)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C28H35N3O5/c1-3-28(21-13-15-30(16-14-21)17-20-9-5-6-10-23(20)34-4-2)26(32)31(27(33)29-28)18-22-19-35-24-11-7-8-12-25(24)36-22/h5-12,21-22H,3-4,13-19H2,1-2H3,(H,29,33)
• InChIKey: RXYOZGFHMSMMJF-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-ethoxyphenyl)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-ethoxyphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[1-(2-ethoxybenzyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.12
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.057424
• LogD (pH = 7.4): 2.8311052
• Log P: 3.7263374
• 摩尔折射率: 135.7355 cm^3
• 极化性: 53.18109 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.203709
• 质子受体: 6