N-[2-(benzyloxy)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 628782
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCOCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-22-18-13-17(24-2)9-8-16(18)12-19(22)20(23)21-10-11-25-14-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,23)
• InChIKey: UDCCWSXRQLTFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.91102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8098276
• LogD (pH = 7.4): 2.8098278
• Log P: 2.8098278
• 摩尔折射率: 98.0131 cm^3
• 极化性: 38.461975 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.12
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7