2-methyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 531132
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O2/c1-11-9-22-16(25)6-7-24(11)10-15-12(2)26-17(23-15)13-4-3-5-14(8-13)18(19,20)21/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,22,25)
• InChIKey: FOVOPRHMQLDYHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47578964
• LogD (pH = 7.4): 2.0912619
• Log P: 2.4169655
• 摩尔折射率: 100.9656 cm^3
• 极化性: 34.31783 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3