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

• ChemBase编号: 406252
• 分子式: C23H21FN4O2
• 平均质量: 404.4368432
• 单一同位素质量: 404.16485415
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1n(ccn1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1nccn1C)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4O2/c1-27(13-22-25-7-8-28(22)2)12-17-9-16-10-20-21(30-14-29-20)11-19(16)26-23(17)15-3-5-18(24)6-4-15/h3-11H,12-14H2,1-2H3
• InChIKey: VDEIVIRDXPRBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1938305
• LogD (pH = 7.4): 3.5683625
• Log P: 3.774154
• 摩尔折射率: 111.0606 cm^3
• 极化性: 45.219463 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.35
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5