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

• ChemBase编号: 750842
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCCn1nc(cc1C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCCCn2nc(cc2C)C)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C26H27FN4O3/c1-17-9-18(2)31(29-17)8-4-7-28-14-21-11-20-12-24-25(34-16-33-24)13-23(20)30(26(21)32)15-19-5-3-6-22(27)10-19/h3,5-6,9-13,28H,4,7-8,14-16H2,1-2H3
• InChIKey: AIHARLSSODAORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-5-(3-fluorobenzyl)[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): -0.05695038
• LogD (pH = 7.4): 1.3692353
• Log P: 3.012567
• 摩尔折射率: 139.1539 cm^3
• 极化性: 48.452606 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: 3.17
• LOG S: -5.46
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8