N-(2,2-dimethyloxan-4-yl)-1-(2-methoxyethyl)-1H-indole-5-carboxamide

• ChemBase编号: 227768
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1(c2c(cc1)cc(C(=O)NC1CC(OCC1)(C)C)cc2)CCOC
• Canonical SMILES: COCCn1ccc2c1ccc(c2)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2)13-16(7-10-24-19)20-18(22)15-4-5-17-14(12-15)6-8-21(17)9-11-23-3/h4-6,8,12,16H,7,9-11,13H2,1-3H3,(H,20,22)
• InChIKey: PLZGOXMAGSTXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(2-methoxyethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(2-methoxyethyl)indole-5-carboxamide

登记号

• PubChem SID: 164283678
• PubChem CID: 71754888

理论计算性质

• Acid pKa: 15.072551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9813614
• LogD (pH = 7.4): 1.9813625
• Log P: 1.9813625
• 摩尔折射率: 94.5923 cm^3
• 极化性: 37.352543 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