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

• ChemBase编号: 828002
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCCO)Cc1cc(F)ccc1
• Canonical SMILES: OCCCNCc1cc2cc3OCOc3cc2n(c1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O4/c22-17-4-1-3-14(7-17)12-24-18-10-20-19(27-13-28-20)9-15(18)8-16(21(24)26)11-23-5-2-6-25/h1,3-4,7-10,23,25H,2,5-6,11-13H2
• InChIKey: XKGMYLITADDNPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1528095
• LogD (pH = 7.4): 0.4545586
• Log P: 1.7619526
• 摩尔折射率: 102.7126 cm^3
• 极化性: 39.24405 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.02
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7