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

• ChemBase编号: 639032
• 分子式: C22H18ClN3O3
• 平均质量: 407.84962
• 单一同位素质量: 407.10366913
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1oncc1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl)Cc1ccno1
• InChI: InChI=1S/C22H18ClN3O3/c1-26(12-18-6-7-24-29-18)11-16-8-15-9-20-21(28-13-27-20)10-19(15)25-22(16)14-2-4-17(23)5-3-14/h2-10H,11-13H2,1H3
• InChIKey: PQBYTUXQGADOTA-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}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9955924
• LogD (pH = 7.4): 3.7414842
• Log P: 4.3416705
• 摩尔折射率: 109.79 cm^3
• 极化性: 44.835102 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.72
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5