1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 570043
• 分子式: C17H19ClFN3O3
• 平均质量: 367.8024632
• 单一同位素质量: 367.10989738
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H19ClFN3O3/c1-21-5-2-6-22(8-7-21)17(23)14-10-25-16(20-14)11-24-15-4-3-12(19)9-13(15)18/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: BCPLTOOTRKJHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1099792
• LogD (pH = 7.4): 1.5320861
• Log P: 1.8927742
• 摩尔折射率: 91.6067 cm^3
• 极化性: 34.79968 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.72
• LOG S: -2.26
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4