N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 532242
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: c1(c(=O)n(CC(=O)N(Cc2nc3c(cc2)cccc3)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1ccc2c(n1)cccc2)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O2/c1-24(11-14-9-8-13-5-2-3-7-16(13)23-14)17(26)12-25-10-4-6-15(18(25)27)19(20,21)22/h2-10H,11-12H2,1H3
• InChIKey: SIWKSLPKSISLOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.265833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0779328
• LogD (pH = 7.4): 2.0824502
• Log P: 2.082508
• 摩尔折射率: 93.9435 cm^3
• 极化性: 35.740585 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5