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

• ChemBase编号: 679742
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H22FN3O3/c1-11-9-20-17(23)6-7-22(11)10-16-12(2)25-18(21-16)14-5-4-13(24-3)8-15(14)19/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,23)
• InChIKey: CCHUWRSCLATNPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.373561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3322716
• LogD (pH = 7.4): 1.2426202
• Log P: 1.5241476
• 摩尔折射率: 101.6715 cm^3
• 极化性: 35.457256 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.62
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4