2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 622664
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(F)(F)F)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)15-5-6-18(26)24(11-15)12-17(25)23-10-13-7-8-27-16-4-2-1-3-14(16)9-13/h1-6,11,13H,7-10,12H2,(H,23,25)
• InChIKey: GTUXZJNYLODLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.882907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9345148
• LogD (pH = 7.4): 1.9345146
• Log P: 1.9345148
• 摩尔折射率: 94.1318 cm^3
• 极化性: 34.730835 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.4
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5