N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 846858
• 分子式: C26H30ClN3O5
• 平均质量: 499.9865
• 单一同位素质量: 499.18739876
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CCOC)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1OC)OC)Cc1cc2ccc(cc2nc1N1CCOCC1)Cl
• InChI: InChI=1S/C26H30ClN3O5/c1-32-12-9-30(26(31)21-5-4-6-23(33-2)24(21)34-3)17-19-15-18-7-8-20(27)16-22(18)28-25(19)29-10-13-35-14-11-29/h4-8,15-16H,9-14,17H2,1-3H3
• InChIKey: HYIGSSCLDXWWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.8310623
• LogD (pH = 7.4): 3.8784535
• Log P: 3.8790936
• 摩尔折射率: 136.055 cm^3
• 极化性: 52.801796 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.58
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6