2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 498216
• 分子式: C30H27F3N4O2
• 平均质量: 532.5561896
• 单一同位素质量: 532.20861078
• SMILES: C(c1c(CNC(=O)COc2c(cc(c3ncccn3)cc2)CN2Cc3c(CC2)cccc3)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)COc1ccc(cc1CN1CCc2c(C1)cccc2)c1ncccn1
• InChI: InChI=1S/C30H27F3N4O2/c31-30(32,33)26-9-4-3-7-23(26)17-36-28(38)20-39-27-11-10-22(29-34-13-5-14-35-29)16-25(27)19-37-15-12-21-6-1-2-8-24(21)18-37/h1-11,13-14,16H,12,15,17-20H2,(H,36,38)
• InChIKey: CJAPOWKIAVPTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(2-pyrimidinyl)phenoxy]-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.641478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2187858
• LogD (pH = 7.4): 4.9465127
• Log P: 5.4637055
• 摩尔折射率: 154.4513 cm^3
• 极化性: 54.407974 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8