2-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 358306
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H18F3N3O4/c1-11-8-22-15(25)5-6-24(11)17(26)14-9-28-16(23-14)10-27-13-4-2-3-12(7-13)18(19,20)21/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,22,25)
• InChIKey: GYKGGESCQIERSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2679825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4935763
• LogD (pH = 7.4): 1.4935758
• Log P: 1.4935763
• 摩尔折射率: 91.5964 cm^3
• 极化性: 34.13219 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.92
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4