N-[1-(1H-indol-5-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 725538
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: C(=O)(NC(c1cc2c([nH]cc2)cc1)C)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C18H19N3O2/c1-12(13-6-7-16-14(10-13)8-9-19-16)20-18(22)17-5-3-4-15(21-17)11-23-2/h3-10,12,19H,11H2,1-2H3,(H,20,22)
• InChIKey: JRVDRSSXBKNYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[1-(1H-indol-5-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.531675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.412798
• LogD (pH = 7.4): 2.412799
• Log P: 2.412799
• 摩尔折射率: 88.667 cm^3
• 极化性: 35.12071 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.06
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5