N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 339918
• 分子式: C30H34F3N3O5
• 平均质量: 573.6032696
• 单一同位素质量: 573.24505586
• SMILES: C(c1cc(CC(=O)N(Cc2cc(c(c(c2)OC)OCCN2CCOCC2)OC)Cc2ccncc2)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(CN(C(=O)Cc2cccc(c2)C(F)(F)F)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C30H34F3N3O5/c1-38-26-17-24(18-27(39-2)29(26)41-15-12-35-10-13-40-14-11-35)21-36(20-22-6-8-34-9-7-22)28(37)19-23-4-3-5-25(16-23)30(31,32)33/h3-9,16-18H,10-15,19-21H2,1-2H3
• InChIKey: TZRGVEVGMKPBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9751298
• LogD (pH = 7.4): 3.6698794
• Log P: 3.6876562
• 摩尔折射率: 148.5064 cm^3
• 极化性: 56.468174 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.92
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10