5-methyl-5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 440311
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(=O)c3c(oc2)ccc(c3)C)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1N(CCN2CCOCC2)C(=O)NC1(C)C1CCN(CC1)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C26H34N4O5/c1-18-3-4-22-21(15-18)23(31)19(17-35-22)16-29-7-5-20(6-8-29)26(2)24(32)30(25(33)27-26)10-9-28-11-13-34-14-12-28/h3-4,15,17,20H,5-14,16H2,1-2H3,(H,27,33)
• InChIKey: DAWHOFIOYFQOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-piperidinyl}-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.338907
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.92720556
• LogD (pH = 7.4): 1.2672406
• Log P: 1.5219871
• 摩尔折射率: 131.9639 cm^3
• 极化性: 50.844563 Å^3
• 极化表面积: 91.42 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: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.96
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6