N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 602396
• 分子式: C26H27F3N2O5
• 平均质量: 504.4981896
• 单一同位素质量: 504.18720663
• SMILES: N1(C(=O)CCC1=O)CCOc1ccc(CN(C(=O)c2c(C(F)(F)F)cccc2)CC2OCCC2)cc1
• Canonical SMILES: O=C1CCC(=O)N1CCOc1ccc(cc1)CN(C(=O)c1ccccc1C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C26H27F3N2O5/c27-26(28,29)22-6-2-1-5-21(22)25(34)30(17-20-4-3-14-35-20)16-18-7-9-19(10-8-18)36-15-13-31-23(32)11-12-24(31)33/h1-2,5-10,20H,3-4,11-17H2
• InChIKey: AEZBGXUTWHFTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{4-[2-(2,5-dioxo-1-pyrrolidinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1931572
• LogD (pH = 7.4): 3.1931572
• Log P: 3.1931572
• 摩尔折射率: 125.4431 cm^3
• 极化性: 47.191093 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.33
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9