2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 316087
• 分子式: C29H26F3N3O4S
• 平均质量: 569.5946496
• 单一同位素质量: 569.15961199
• SMILES: C(c1cc(CNC(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2ncsc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(COc1ccc(cc1CN(Cc1ncsc1)C)c1ccc2c(c1)OCO2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H26F3N3O4S/c1-35(14-24-16-40-17-34-24)13-22-10-20(21-6-8-26-27(11-21)39-18-38-26)5-7-25(22)37-15-28(36)33-12-19-3-2-4-23(9-19)29(30,31)32/h2-11,16-17H,12-15,18H2,1H3,(H,33,36)
• InChIKey: UCZXDZZVQGXXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(4-(1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.649469
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2540326
• LogD (pH = 7.4): 4.9655757
• Log P: 4.9892063
• 摩尔折射率: 144.6556 cm^3
• 极化性: 56.132683 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.91
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10