5-(2,4-difluorophenoxymethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 526693
• 分子式: C22H19F2N3O3
• 平均质量: 411.4013664
• 单一同位素质量: 411.13944792
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H19F2N3O3/c1-14-10-15-4-2-3-5-20(15)27(14)9-8-25-22(28)19-12-17(30-26-19)13-29-21-7-6-16(23)11-18(21)24/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)
• InChIKey: GNCLTRVHKQFYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[2-(2-methylindol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.16156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.893885
• LogD (pH = 7.4): 3.8938785
• Log P: 3.893885
• 摩尔折射率: 107.7111 cm^3
• 极化性: 40.863888 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.2
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 7