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

• ChemBase编号: 831505
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C21H23N3O3S/c1-8-28-13-15(1)21-17(12-22-2-3-24-4-6-25-7-5-24)9-16-10-19-20(27-14-26-19)11-18(16)23-21/h1,8-11,13,22H,2-7,12,14H2
• InChIKey: JHPKIQMXZHISBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(morpholin-4-yl)ethyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: [2-(morpholin-4-yl)ethyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: 2-(4-morpholinyl)-N-{[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29777643
• LogD (pH = 7.4): 0.8212251
• Log P: 2.9261444
• 摩尔折射率: 107.9578 cm^3
• 极化性: 44.92102 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -1.91
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6