1-(pyrimidin-2-yl)-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane

• ChemBase编号: 327323
• 分子式: C21H20F3N5O3
• 平均质量: 447.4104096
• 单一同位素质量: 447.15182419
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H20F3N5O3/c22-21(23,24)15-4-1-5-16(12-15)31-14-17-13-18(27-32-17)19(30)28-8-3-9-29(11-10-28)20-25-6-2-7-26-20/h1-2,4-7,12-13H,3,8-11,14H2
• InChIKey: DUCFBIGVERBHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane
• 别名: 1-(2-pyrimidinyl)-4-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9375777
• LogD (pH = 7.4): 2.939733
• Log P: 2.9397607
• 摩尔折射率: 110.9511 cm^3
• 极化性: 39.9322 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -5.49
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5