N-(2,2-dimethyloxan-4-yl)-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 438666
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-6-22(15-9-10-24-20(4,5)12-15)19(23)18-14(3)16-11-13(2)7-8-17(16)21-18/h7-8,11,15,21H,6,9-10,12H2,1-5H3
• InChIKey: OCLNMHFQRHRUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.743308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3319898
• LogD (pH = 7.4): 3.3319898
• Log P: 3.3319898
• 摩尔折射率: 98.2573 cm^3
• 极化性: 38.450485 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.85
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3