N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase编号: 365868
• 分子式: C31H30FN3O6
• 平均质量: 559.5848032
• 单一同位素质量: 559.21186392
• SMILES: c1(c(CN(C(=O)c2cc(cc(c2)OC)OC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H30FN3O6/c1-37-25-13-22(14-26(16-25)38-2)31(36)35(17-20-3-6-28-29(11-20)41-19-40-28)18-23-12-21-4-5-24(32)15-27(21)33-30(23)34-7-9-39-10-8-34/h3-6,11-16H,7-10,17-19H2,1-2H3
• InChIKey: GTUHTXXONPQQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3,5-dimethoxybenzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3,5-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.7167363
• LogD (pH = 7.4): 4.8110824
• Log P: 4.812433
• 摩尔折射率: 150.8026 cm^3
• 极化性: 58.273823 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.78
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6