2-[4-({5-[(3-fluorophenyl)methyl]-6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 606544
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CN1CCN(CC(=O)NC(C)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1cc2cc3OCOc3cc2n(c1=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C27H31FN4O4/c1-18(2)29-26(33)16-31-8-6-30(7-9-31)15-21-11-20-12-24-25(36-17-35-24)13-23(20)32(27(21)34)14-19-4-3-5-22(28)10-19/h3-5,10-13,18H,6-9,14-17H2,1-2H3,(H,29,33)
• InChIKey: BSXLNTIDQSNVDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.55304843
• LogD (pH = 7.4): 2.063423
• Log P: 2.2903621
• 摩尔折射率: 134.8706 cm^3
• 极化性: 51.672165 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.51
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6