5-methoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 703899
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C17H23N3O3/c1-20-7-8-23-14(11-20)5-6-18-17(21)16-10-12-9-13(22-2)3-4-15(12)19-16/h3-4,9-10,14,19H,5-8,11H2,1-2H3,(H,18,21)
• InChIKey: RSNSBFOCVIEVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.698149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8653777
• LogD (pH = 7.4): 0.6193026
• Log P: 0.8285249
• 摩尔折射率: 89.0895 cm^3
• 极化性: 35.265465 Å^3
• 极化表面积: 66.59 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.88
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5