N-ethyl-N-(oxan-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 695393
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C1CCOCC1
• InChI: InChI=1S/C20H28N2O2/c1-5-22(16-8-10-24-11-9-16)18(23)12-17-15(4)21-20-14(3)7-6-13(2)19(17)20/h6-7,16,21H,5,8-12H2,1-4H3
• InChIKey: NGLBWKJFIPXGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-(oxan-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-ethyl-N-(tetrahydro-2H-pyran-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8945634
• LogD (pH = 7.4): 2.8945637
• Log P: 2.8945637
• 摩尔折射率: 98.5239 cm^3
• 极化性: 38.581276 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.12
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4