N-(2,2-dimethyloxan-4-yl)-3-(5-methoxy-1H-indol-1-yl)propanamide

• ChemBase编号: 225505
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2)13-15(8-11-24-19)20-18(22)7-10-21-9-6-14-12-16(23-3)4-5-17(14)21/h4-6,9,12,15H,7-8,10-11,13H2,1-3H3,(H,20,22)
• InChIKey: BIIWTMPGOJOHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-(5-methoxy-1H-indol-1-yl)propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-(5-methoxyindol-1-yl)propanamide

登记号

• PubChem SID: 164281415
• PubChem CID: 56763696

理论计算性质

• Acid pKa: 15.601068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9280797
• LogD (pH = 7.4): 1.9280798
• Log P: 1.9280798
• 摩尔折射率: 93.5398 cm^3
• 极化性: 37.635094 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds