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

• ChemBase编号: 733006
• 分子式: C30H25F4N3O4
• 平均质量: 567.5308128
• 单一同位素质量: 567.17811918
• SMILES: c1(c(CN(C(=O)c2ccc(C(F)(F)F)cc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C30H25F4N3O4/c31-24-7-4-21-14-22(28(35-25(21)15-24)36-9-11-39-12-10-36)17-37(16-19-1-8-26-27(13-19)41-18-40-26)29(38)20-2-5-23(6-3-20)30(32,33)34/h1-8,13-15H,9-12,16-18H2
• InChIKey: PYTJKRJFZDPFRV-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}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-(trifluoromethyl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-4-(trifluoromethyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -6.03
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 5.38

JChem

• 摩尔折射率: 143.8499 cm^3
• 极化性: 54.27672 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9099274
• LogD (pH = 7.4): 6.0042734
• Log P: 6.005624