2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 341598
• 分子式: C25H25F3N4O3
• 平均质量: 486.4862096
• 单一同位素质量: 486.18787534
• SMILES: C(c1cc(CNC(=O)COc2c(cc(c3nccnc3)cc2)CN2CCOCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)COc1ccc(cc1CN1CCOCC1)c1cnccn1
• InChI: InChI=1S/C25H25F3N4O3/c26-25(27,28)21-3-1-2-18(12-21)14-31-24(33)17-35-23-5-4-19(22-15-29-6-7-30-22)13-20(23)16-32-8-10-34-11-9-32/h1-7,12-13,15H,8-11,14,16-17H2,(H,31,33)
• InChIKey: CQWIMJFDPIUVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.708279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8182495
• LogD (pH = 7.4): 2.6039548
• Log P: 2.63324
• 摩尔折射率: 123.9786 cm^3
• 极化性: 48.152832 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.19
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8