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

• ChemBase编号: 513001
• 分子式: C22H19ClN4O2
• 平均质量: 406.86486
• 单一同位素质量: 406.11965355
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1ncc[nH]1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H19ClN4O2/c1-27(12-21-24-6-7-25-21)11-16-8-15-9-19-20(29-13-28-19)10-18(15)26-22(16)14-2-4-17(23)5-3-14/h2-10H,11-13H2,1H3,(H,24,25)
• InChIKey: QHRAPQHVRBJKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4819663
• LogD (pH = 7.4): 3.8114822
• Log P: 4.011821
• 摩尔折射率: 110.7523 cm^3
• 极化性: 45.682335 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 4.15
• LOG S: -4.7
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5