N-(2,2-dimethyloxan-4-yl)-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase编号: 227703
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C(C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-13(2)21-12-16(15-7-5-6-8-17(15)21)18(22)20-14-9-10-23-19(3,4)11-14/h5-8,12-14H,9-11H2,1-4H3,(H,20,22)
• InChIKey: ZMTIXDJHOQJAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-isopropylindole-3-carboxamide

登记号

• PubChem SID: 164283613
• PubChem CID: 71754826

理论计算性质

• Acid pKa: 15.2513895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8017201
• LogD (pH = 7.4): 2.801721
• Log P: 2.801721
• 摩尔折射率: 92.7162 cm^3
• 极化性: 36.681793 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 3
• 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