7-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 541551
• 分子式: C30H30FN3O4
• 平均质量: 515.5753032
• 单一同位素质量: 515.22203468
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CN1CCN(c2c(OCC)cccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1cc2cc3OCOc3cc2n(c1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C30H30FN3O4/c1-2-36-27-9-4-3-8-25(27)33-12-10-32(11-13-33)19-23-15-22-16-28-29(38-20-37-28)17-26(22)34(30(23)35)18-21-6-5-7-24(31)14-21/h3-9,14-17H,2,10-13,18-20H2,1H3
• InChIKey: RVXFOFZJRSVLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-5-[(3-fluorophenyl)methyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-5-(3-fluorobenzyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8862343
• LogD (pH = 7.4): 4.4456415
• Log P: 4.712519
• 摩尔折射率: 144.61 cm^3
• 极化性: 54.80373 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.75
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5