7-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-5-(2-chloroprop-2-en-1-yl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 618489
• 分子式: C23H21ClN4O3
• 平均质量: 436.89084
• 单一同位素质量: 436.13021823
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCc1nc2c([nH]1)cccc2)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCc2nc3c([nH]2)cccc3)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C23H21ClN4O3/c1-14(24)12-28-19-10-21-20(30-13-31-21)9-15(19)8-16(23(28)29)11-25-7-6-22-26-17-4-2-3-5-18(17)27-22/h2-5,8-10,25H,1,6-7,11-13H2,(H,26,27)
• InChIKey: FTSGRGSVTLZSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-5-(2-chloroprop-2-en-1-yl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-5-(2-chloroprop-2-en-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({[2-(1H-benzimidazol-2-yl)ethyl]amino}methyl)-5-(2-chloro-2-propen-1-yl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 12.438583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48389766
• LogD (pH = 7.4): 1.4106588
• Log P: 2.8138433
• 摩尔折射率: 118.1543 cm^3
• 极化性: 46.601936 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.56
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 7