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

• ChemBase编号: 448505
• 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)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)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)22-7-4-5-13(11-22)15-19-6-8-21(15)9-10-27-3/h6,8,13H,4-5,7,9-12H2,1-3H3,(H,20,26)
• InChIKey: ICYSAWVYJGLGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-(2-{3-[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: 11.290131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1583223
• LogD (pH = 7.4): -0.5275967
• Log P: -0.49971655
• 摩尔折射率: 97.8281 cm^3
• 极化性: 37.649097 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: -0.4
• LOG S: -2.92
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6