5-methoxy-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-3-carboxamide

• ChemBase编号: 226885
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H22N2O3/c1-19-11-15(14-9-13(21-2)3-4-16(14)19)17(20)18-10-12-5-7-22-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,20)
• InChIKey: JAHJQURNLYUANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(oxan-4-ylmethyl)indole-3-carboxamide

登记号

• PubChem SID: 164282795
• PubChem CID: 71754032

理论计算性质

• 极化性: 33.65753 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.34296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6341152
• LogD (pH = 7.4): 1.6341158
• Log P: 1.6341158
• 摩尔折射率: 85.773 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds