N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 444156
• 分子式: C28H32N4O4S
• 平均质量: 520.64308
• 单一同位素质量: 520.21442652
• SMILES: c1(c(CN(C(=O)CC2NC(=O)c3c2cccc3)CCOC)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)CC1NC(=O)c2c1cccc2)Cc1cc2ccc(cc2nc1N1CCOCC1)SC
• InChI: InChI=1S/C28H32N4O4S/c1-35-12-9-32(26(33)17-25-22-5-3-4-6-23(22)28(34)30-25)18-20-15-19-7-8-21(37-2)16-24(19)29-27(20)31-10-13-36-14-11-31/h3-8,15-16,25H,9-14,17-18H2,1-2H3,(H,30,34)
• InChIKey: WUTYKVQWOGRTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.241418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0311692
• LogD (pH = 7.4): 3.1594164
• Log P: 3.1613324
• 摩尔折射率: 146.8104 cm^3
• 极化性: 56.76902 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.39
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7