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

• ChemBase编号: 578955
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-4-13-9-14(23-20-13)11-21(3)18(22)10-16-12(2)19-17-8-6-5-7-15(16)17/h5-9,19H,4,10-11H2,1-3H3
• InChIKey: XRSRLJUVIHNIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3906493
• LogD (pH = 7.4): 2.3906527
• Log P: 2.3906527
• 摩尔折射率: 90.3679 cm^3
• 极化性: 35.041134 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5