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

• ChemBase编号: 691745
• 分子式: C24H23FN4O3
• 平均质量: 434.4628232
• 单一同位素质量: 434.17541884
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCCn1cncc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCCCn2cncc2)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C24H23FN4O3/c25-20-4-1-3-17(9-20)14-29-21-12-23-22(31-16-32-23)11-18(21)10-19(24(29)30)13-26-5-2-7-28-8-6-27-15-28/h1,3-4,6,8-12,15,26H,2,5,7,13-14,16H2
• InChIKey: QZYRZPWWKQMREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-7-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-7-({[3-(imidazol-1-yl)propyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(3-fluorobenzyl)-7-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)[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: 1
• LogD (pH = 5.5): -1.241154
• LogD (pH = 7.4): 0.64462095
• Log P: 2.3589816
• 摩尔折射率: 118.3608 cm^3
• 极化性: 44.94063 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.76
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8