(1,4-dioxan-2-ylmethyl)({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amine

• ChemBase编号: 729411
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCC1OCCOC1)OCc1cc(F)ccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1cccc(c1)F)CNCC1COCCO1
• InChI: InChI=1S/C23H25FN2O3/c1-16-5-6-22-18(9-16)11-19(12-25-13-21-15-27-7-8-28-21)23(26-22)29-14-17-3-2-4-20(24)10-17/h2-6,9-11,21,25H,7-8,12-15H2,1H3
• InChIKey: QRICSXYTKKWLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amine
• 别名: (1,4-dioxan-2-ylmethyl)({2-[(3-fluorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6031615
• LogD (pH = 7.4): 3.313264
• Log P: 4.3009233
• 摩尔折射率: 109.6624 cm^3
• 极化性: 43.68905 Å^3
• 极化表面积: 52.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.97
• 极化表面积: 52.61 Å^2