2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 766922
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: C(c1cc(Oc2c(CNC(=O)C3(OCCC3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c1-18(8-4-10-26-18)17(25)24-12-13-5-3-9-23-16(13)27-15-7-2-6-14(11-15)19(20,21)22/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,24,25)
• InChIKey: LCWKGSXELZKLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: 2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)oxolane-2-carboxamide
• 别名: 2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.884881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5491142
• LogD (pH = 7.4): 3.5491662
• Log P: 3.5491798
• 摩尔折射率: 92.7993 cm^3
• 极化性: 34.936073 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5