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

• ChemBase编号: 644712
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCC1COCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCC1CCCOC1
• InChI: InChI=1S/C20H28N2O2/c1-13-9-14(2)20-18(10-13)17(15(3)22-20)11-19(23)21-7-6-16-5-4-8-24-12-16/h9-10,16,22H,4-8,11-12H2,1-3H3,(H,21,23)
• InChIKey: LMTFQGIIUDVNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(oxan-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.065838
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2192492
• LogD (pH = 7.4): 3.2192492
• Log P: 3.2192492
• 摩尔折射率: 98.2976 cm^3
• 极化性: 38.580994 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.85
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5