1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane

• ChemBase编号: 855134
• 分子式: C23H22F2N2O3
• 平均质量: 412.4291864
• 单一同位素质量: 412.15984901
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H22F2N2O3/c24-19-9-4-10-20(25)22(19)29-15-18-14-21(26-30-18)23(28)27-12-5-8-17(11-13-27)16-6-2-1-3-7-16/h1-4,6-7,9-10,14,17H,5,8,11-13,15H2
• InChIKey: YYUGWRPUHIKTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane
• IUPAC传统名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane
• 别名: 1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5095987
• LogD (pH = 7.4): 4.5095987
• Log P: 4.5095987
• 摩尔折射率: 108.7725 cm^3
• 极化性: 40.570305 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5