5-(3-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 456953
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c([nH]c3c1cccc3C)CCN(C2)C(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C18H20N4O3/c1-10-3-2-4-11-12-9-22(8-7-13(12)19-16(10)11)15(23)6-5-14-17(24)21-18(25)20-14/h2-4,14,19H,5-9H2,1H3,(H2,20,21,24,25)
• InChIKey: WUJSTIHMPGGZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638323
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.47361594
• LogD (pH = 7.4): 0.4711743
• Log P: 0.47364724
• 摩尔折射率: 91.9838 cm^3
• 极化性: 36.037884 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.23
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3