N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 381969
• 分子式: C28H30FN3O5
• 平均质量: 507.5533032
• 单一同位素质量: 507.2169493
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)Cc1occc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C28H30FN3O5/c1-31(2)28-20(14-19-8-9-21(29)15-23(19)30-28)16-32(17-22-7-6-10-37-22)26(33)13-18-11-24(34-3)27(36-5)25(12-18)35-4/h6-12,14-15H,13,16-17H2,1-5H3
• InChIKey: FVXWXGFBHODHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1698017
• LogD (pH = 7.4): 4.2886853
• Log P: 4.2904406
• 摩尔折射率: 138.8667 cm^3
• 极化性: 53.59523 Å^3
• 极化表面积: 77.27 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: 3.77
• LOG S: -5.17
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6