N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 376223
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(c(=O)n(CC(=O)N(Cc2noc3c2CCCC3)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-22(9-13-11-5-2-3-7-14(11)26-21-13)15(24)10-23-8-4-6-12(16(23)25)17(18,19)20/h4,6,8H,2-3,5,7,9-10H2,1H3
• InChIKey: GWEVDMZHHJUTKR-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-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.264874
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5057456
• LogD (pH = 7.4): 1.5057466
• Log P: 1.5057466
• 摩尔折射率: 88.9779 cm^3
• 极化性: 31.891363 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.32
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5