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

• ChemBase编号: 450740
• 分子式: C32H35N3O5
• 平均质量: 541.6374
• 单一同位素质量: 541.25767124
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)c2ccccc2)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)c1ccccc1)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C32H35N3O5/c1-37-16-13-35(32(36)25-11-9-24(10-12-25)23-7-5-4-6-8-23)22-27-19-26-20-29(38-2)30(39-3)21-28(26)33-31(27)34-14-17-40-18-15-34/h4-12,19-21H,13-18,22H2,1-3H3
• InChIKey: SVBYHWVJYNEUIP-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-phenylbenzamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-phenylbenzamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.298139
• LogD (pH = 7.4): 4.9042697
• Log P: 4.922274
• 摩尔折射率: 156.3864 cm^3
• 极化性: 61.88267 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 5.73
• LOG S: -5.78
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7