N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 711046
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: c1(nc2c(cc1CNC1c3c(CCC1)cccc3)ccc(c2)SC)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC1CCCc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C25H29N3OS/c1-30-21-10-9-19-15-20(25(27-24(19)16-21)28-11-13-29-14-12-28)17-26-23-8-4-6-18-5-2-3-7-22(18)23/h2-3,5,7,9-10,15-16,23,26H,4,6,8,11-14,17H2,1H3
• InChIKey: XJNMDBYMIPTSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5465364
• LogD (pH = 7.4): 4.1140857
• Log P: 5.5147333
• 摩尔折射率: 126.5972 cm^3
• 极化性: 49.869003 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.27
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4