N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 518708
• 分子式: C26H27F3N2O3S
• 平均质量: 504.5643896
• 单一同位素质量: 504.16944839
• SMILES: C(=O)(N(Cc1cc(OCCc2c(ncs2)C)ccc1)CC1OCCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(Cc1cccc(c1)OCCc1scnc1C)CC1CCCO1
• InChI: InChI=1S/C26H27F3N2O3S/c1-18-24(35-17-30-18)11-13-34-20-7-4-6-19(14-20)15-31(16-21-8-5-12-33-21)25(32)22-9-2-3-10-23(22)26(27,28)29/h2-4,6-7,9-10,14,17,21H,5,8,11-13,15-16H2,1H3
• InChIKey: KFUDJPTUKDHOEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.068959
• LogD (pH = 7.4): 5.0701985
• Log P: 5.0702143
• 摩尔折射率: 129.296 cm^3
• 极化性: 48.24337 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -6.41
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9