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

• ChemBase编号: 227140
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12ccn(c2cccc1C(=O)NC1CC(OCC1)(C)C)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2)13-14(8-11-24-19)20-18(22)16-5-4-6-17-15(16)7-9-21(17)10-12-23-3/h4-7,9,14H,8,10-13H2,1-3H3,(H,20,22)
• InChIKey: IZMLJEQMZRMOBO-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-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(2-methoxyethyl)indole-4-carboxamide

登记号

• PubChem SID: 164283050
• PubChem CID: 71754276

理论计算性质

• Acid pKa: 15.411716
• 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: 37.357265 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