5-(3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 476198
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C17H17ClN4O3/c18-9-1-2-12-10(7-9)11-8-22(6-5-13(11)19-12)15(23)4-3-14-16(24)21-17(25)20-14/h1-2,7,14,19H,3-6,8H2,(H2,20,21,24,25)
• InChIKey: TVHASUIWQDFQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-[3-(8-chloro-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: 9.637711
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5642392
• LogD (pH = 7.4): 0.5617941
• Log P: 0.56427056
• 摩尔折射率: 91.7474 cm^3
• 极化性: 36.176037 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: 0.97
• LOG S: -2.66
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3