3-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 433410
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C18H19ClN4O3/c1-18(2)16(25)23(17(26)21-18)9-14(24)22-7-6-13-11(8-22)10-4-3-5-12(19)15(10)20-13/h3-5,20H,6-9H2,1-2H3,(H,21,26)
• InChIKey: BDFGONTUVKJEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.292238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0518458
• LogD (pH = 7.4): 1.0517914
• Log P: 1.0518465
• 摩尔折射率: 96.6516 cm^3
• 极化性: 38.028183 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2