N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 369991
• 分子式: C24H26F3N3O2S
• 平均质量: 477.5423496
• 单一同位素质量: 477.16978275
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N(CCOc1ccc(CN(Cc2nc(sc2)C)C)cc1)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)OCCN(C(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C24H26F3N3O2S/c1-17-28-19(16-33-17)15-29(2)14-18-8-10-20(11-9-18)32-13-12-30(3)23(31)21-6-4-5-7-22(21)24(25,26)27/h4-11,16H,12-15H2,1-3H3
• InChIKey: POTHJSOKXURSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}-2-(trifluoromethyl)benzamide
• 别名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0402346
• LogD (pH = 7.4): 4.232512
• Log P: 4.3223357
• 摩尔折射率: 123.7379 cm^3
• 极化性: 46.16456 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9