1-{4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 524210
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C18H19F2N3O4/c1-12(24)22-6-3-7-23(9-8-22)18(25)16-10-13(27-21-16)11-26-17-14(19)4-2-5-15(17)20/h2,4-5,10H,3,6-9,11H2,1H3
• InChIKey: UOPRCLQNLYVDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9278144
• LogD (pH = 7.4): 0.9278145
• Log P: 0.9278145
• 摩尔折射率: 92.5726 cm^3
• 极化性: 34.22803 Å^3
• 极化表面积: 75.88 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: 0.21
• LOG S: -2.33
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4