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

• ChemBase编号: 226795
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NC1CC(OCC1)(C)C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H26N2O2/c1-19(2)12-15(10-11-23-19)20-18(22)9-8-14-13-21(3)17-7-5-4-6-16(14)17/h4-7,13,15H,8-12H2,1-3H3,(H,20,22)
• InChIKey: KHNVAPROUJAXEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282705
• PubChem CID: 71753947

理论计算性质

• Acid pKa: 16.017591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4530709
• LogD (pH = 7.4): 2.453072
• Log P: 2.453072
• 摩尔折射率: 92.2012 cm^3
• 极化性: 36.894688 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4
• 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