N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 652641
• 分子式: C31H32N4O6
• 平均质量: 556.60898
• 单一同位素质量: 556.23218476
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CC1NC(=O)c3c1cccc3)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C31H32N4O6/c1-38-26-9-10-27(39-2)29-24(26)16-20(30(33-29)34-11-14-40-15-12-34)18-35(19-21-6-5-13-41-21)28(36)17-25-22-7-3-4-8-23(22)31(37)32-25/h3-10,13,16,25H,11-12,14-15,17-19H2,1-2H3,(H,32,37)
• InChIKey: KPSNUIPIZBFYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.2386
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0279343
• LogD (pH = 7.4): 3.04919
• Log P: 3.049468
• 摩尔折射率: 152.9379 cm^3
• 极化性: 59.0191 Å^3
• 极化表面积: 106.37 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: 7
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.12
• 极化表面积: 106.37 Å^2
• 可自由旋转的化学键: 7