({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 592695
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCC(N1CCOCC1)c1cnccc1)OCc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1C)CNCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C30H34N4O2/c1-22-9-10-28-26(16-22)17-27(30(33-28)36-21-25-7-4-3-6-23(25)2)19-32-20-29(24-8-5-11-31-18-24)34-12-14-35-15-13-34/h3-11,16-18,29,32H,12-15,19-21H2,1-2H3
• InChIKey: MWPRHWMKPKRGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: ({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amine
• 别名: ({6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}methyl)[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3999066
• LogD (pH = 7.4): 4.063912
• Log P: 5.2440634
• 摩尔折射率: 143.9185 cm^3
• 极化性: 57.24264 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.44
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 9