N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 427666
• 分子式: C32H27FN2O5S
• 平均质量: 570.6305832
• 单一同位素质量: 570.16247119
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2cc3c(OCO3)cc2)cc2c1cc(cc2)F)c1sccc1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1c1cccs1)F)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C32H27FN2O5S/c1-37-25-8-10-27(38-2)22(14-25)15-31(36)35(17-20-5-9-28-29(12-20)40-19-39-28)18-23-13-21-6-7-24(33)16-26(21)34-32(23)30-4-3-11-41-30/h3-14,16H,15,17-19H2,1-2H3
• InChIKey: CHTYRJZMWABNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(2-thienyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.1187057
• LogD (pH = 7.4): 6.1188197
• Log P: 6.118821
• 摩尔折射率: 152.6915 cm^3
• 极化性: 61.453674 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.63
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7