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

• ChemBase编号: 704161
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(C(c1ccon1)C)C)c([nH]2)C
• InChI: InChI=1S/C19H23N3O2/c1-11-8-12(2)19-16(9-11)15(13(3)20-19)10-18(23)22(5)14(4)17-6-7-24-21-17/h6-9,14,20H,10H2,1-5H3
• InChIKey: CAARYJRWSJKHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3158243
• LogD (pH = 7.4): 3.3158243
• Log P: 3.3158243
• 摩尔折射率: 95.3261 cm^3
• 极化性: 36.80808 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.38
• LOG S: -3.6
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4