N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 561303
• 分子式: C29H33N5O5
• 平均质量: 531.60282
• 单一同位素质量: 531.24816918
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)n1cccn1)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C29H33N5O5/c1-36-14-11-33(29(35)21-5-7-24(8-6-21)34-10-4-9-30-34)20-23-17-22-18-26(37-2)27(38-3)19-25(22)31-28(23)32-12-15-39-16-13-32/h4-10,17-19H,11-16,20H2,1-3H3
• InChIKey: DSQAWSNTZQHPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.736675
• LogD (pH = 7.4): 3.342862
• Log P: 3.3608675
• 摩尔折射率: 149.6119 cm^3
• 极化性: 57.995216 Å^3
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.25
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 7