3-methoxy-2,2-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 571825
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: C(c1cc(Oc2c(CNC(=O)C(COC)(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: COCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C19H21F3N2O3/c1-18(2,12-26-3)17(25)24-11-13-6-5-9-23-16(13)27-15-8-4-7-14(10-15)19(20,21)22/h4-10H,11-12H2,1-3H3,(H,24,25)
• InChIKey: UCFKXUPWNRXLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2,2-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-methoxy-2,2-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: 3-methoxy-2,2-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.495857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.834608
• LogD (pH = 7.4): 3.8346722
• Log P: 3.8346734
• 摩尔折射率: 94.5746 cm^3
• 极化性: 35.63922 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7