N,N-dimethyl-2-[methyl(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amino]acetamide

• ChemBase编号: 390633
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: C(c1cc(ncc1)OC(CN(CC(=O)N(C)C)C)CCC=C)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(F)(F)F)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C17H24F3N3O2/c1-5-6-7-14(11-23(4)12-16(24)22(2)3)25-15-10-13(8-9-21-15)17(18,19)20/h5,8-10,14H,1,6-7,11-12H2,2-4H3
• InChIKey: NDNIDJUXGZWWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amino]acetamide
• IUPAC传统名: N,N-dimethyl-2-[methyl(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amino]acetamide
• 别名: N,N-dimethyl-2-[methyl(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amino]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90033805
• LogD (pH = 7.4): 2.4623113
• Log P: 2.7314923
• 摩尔折射率: 90.5597 cm^3
• 极化性: 33.93595 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10