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

• ChemBase编号: 688082
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cc1c(onc1C)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1c(C)noc1C)F
• InChI: InChI=1S/C19H22FN3O2/c1-5-17-10(2)15-7-14(20)6-13(19(15)22-17)9-21-18(24)8-16-11(3)23-25-12(16)4/h6-7,22H,5,8-9H2,1-4H3,(H,21,24)
• InChIKey: ZQCDQZGDWVKNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582019
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9245992
• LogD (pH = 7.4): 2.924646
• Log P: 2.9246466
• 摩尔折射率: 95.8981 cm^3
• 极化性: 36.383347 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.51
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4