N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 660107
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(nc(oc1C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1nc(oc1C)C)F
• InChI: InChI=1S/C18H20FN3O2/c1-5-15-9(2)14-7-13(19)6-12(17(14)22-15)8-20-18(23)16-10(3)24-11(4)21-16/h6-7,22H,5,8H2,1-4H3,(H,20,23)
• InChIKey: BYRJBEKPXVIDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.301159
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8993719
• LogD (pH = 7.4): 2.899372
• Log P: 2.899372
• 摩尔折射率: 90.5913 cm^3
• 极化性: 34.345707 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.73
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4