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

• ChemBase编号: 596779
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(=O)N(CC1)CC)c1ccc(cc1)F
• Canonical SMILES: CCN1CCN(CC1=O)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O3/c1-2-27-8-7-26(13-22(27)28)12-17-9-16-10-20-21(30-14-29-20)11-19(16)25-23(17)15-3-5-18(24)6-4-15/h3-6,9-11H,2,7-8,12-14H2,1H3
• InChIKey: KRLDCQRTBXDIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.117557
• LogD (pH = 7.4): 3.121361
• Log P: 3.1749842
• 摩尔折射率: 109.7493 cm^3
• 极化性: 44.88944 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.89
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4