7-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloroprop-2-en-1-yl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 355708
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CN1CCN(Cc2ccccc2)CC1)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CN2CCN(CC2)Cc2ccccc2)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C25H26ClN3O3/c1-18(26)14-29-22-13-24-23(31-17-32-24)12-20(22)11-21(25(29)30)16-28-9-7-27(8-10-28)15-19-5-3-2-4-6-19/h2-6,11-13H,1,7-10,14-17H2
• InChIKey: FEAKCXDQSUEEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-benzylpiperazin-1-yl)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-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloroprop-2-en-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-[(4-benzyl-1-piperazinyl)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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73221827
• LogD (pH = 7.4): 2.5045493
• Log P: 3.4475734
• 摩尔折射率: 126.5622 cm^3
• 极化性: 48.687504 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -1.98
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6