3-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 468395
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C18H27N5O4/c1-18(2)16(25)23(17(26)20-18)12-14(24)21-7-4-13(5-8-21)15-19-6-9-22(15)10-11-27-3/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,20,26)
• InChIKey: RMKPDIHJLFDRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.397228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.328039
• LogD (pH = 7.4): -0.6851682
• Log P: -0.65562403
• 摩尔折射率: 97.9821 cm^3
• 极化性: 37.64918 Å^3
• 极化表面积: 96.77 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: -0.45
• LOG S: -2.88
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6