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

• ChemBase编号: 569334
• 分子式: C24H22FN3O3S
• 平均质量: 451.5131832
• 单一同位素质量: 451.1365908
• SMILES: n1c(csc1C)C(NCc1c(nc2c(c1)cc1c(c2)OCO1)OCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)COc1nc2cc3OCOc3cc2cc1CNC(c1csc(n1)C)C
• InChI: InChI=1S/C24H22FN3O3S/c1-14(21-12-32-15(2)27-21)26-10-18-7-17-8-22-23(31-13-30-22)9-20(17)28-24(18)29-11-16-4-3-5-19(25)6-16/h3-9,12,14,26H,10-11,13H2,1-2H3
• InChIKey: RXWHEXQJHDITCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(3-fluorophenyl)methoxy]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: ({6-[(3-fluorophenyl)methoxy]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• 别名: ({6-[(3-fluorobenzyl)oxy][1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2854292
• LogD (pH = 7.4): 4.6329093
• Log P: 4.7730107
• 摩尔折射率: 118.8333 cm^3
• 极化性: 47.341454 Å^3
• 极化表面积: 65.5 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: 4.12
• LOG S: -5.93
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 7