N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 753156
• 分子式: C24H25N5O5S
• 平均质量: 495.5508
• 单一同位素质量: 495.15763993
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1nsnc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1nsnc1)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C24H25N5O5S/c1-31-20-5-6-21(32-2)22-18(20)12-16(23(26-22)28-7-10-33-11-8-28)14-29(15-17-4-3-9-34-17)24(30)19-13-25-35-27-19/h3-6,9,12-13H,7-8,10-11,14-15H2,1-2H3
• InChIKey: PUEOXDSJZXKZST-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)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.8535163
• LogD (pH = 7.4): 2.8747683
• Log P: 2.8750463
• 摩尔折射率: 131.6144 cm^3
• 极化性: 50.02781 Å^3
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.64
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 6