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

• ChemBase编号: 505659
• 分子式: C28H33N5O5
• 平均质量: 519.59212
• 单一同位素质量: 519.24816918
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cn1nc(cc1C)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C28H33N5O5/c1-19-14-20(2)33(30-19)18-26(34)32(17-22-6-5-11-38-22)16-21-15-23-24(35-3)7-8-25(36-4)27(23)29-28(21)31-9-12-37-13-10-31/h5-8,11,14-15H,9-10,12-13,16-18H2,1-4H3
• InChIKey: AZTAADMQBSPCFH-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}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)acetamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6618855
• LogD (pH = 7.4): 2.6856263
• Log P: 2.6859362
• 摩尔折射率: 154.6832 cm^3
• 极化性: 55.409515 Å^3
• 极化表面积: 95.09 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: 8
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.93
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 7