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

• ChemBase编号: 779391
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCn1cncc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCCn2cncc2)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C23H21FN4O3/c24-19-3-1-2-16(8-19)13-28-20-11-22-21(30-15-31-22)10-17(20)9-18(23(28)29)12-25-4-6-27-7-5-26-14-27/h1-3,5,7-11,14,25H,4,6,12-13,15H2
• InChIKey: QSKBWDSXJCOIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-7-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-7-({[2-(imidazol-1-yl)ethyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(3-fluorobenzyl)-7-({[2-(1H-imidazol-1-yl)ethyl]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): -0.82971084
• LogD (pH = 7.4): 1.1625309
• Log P: 2.2990217
• 摩尔折射率: 113.4954 cm^3
• 极化性: 43.104572 Å^3
• 极化表面积: 68.62 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: 2.01
• LOG S: -3.31
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7