N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(2-hydroxyethyl)(methyl)amino]acetamide

• ChemBase编号: 411246
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN(CCO)C)C
• Canonical SMILES: OCCN(CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C18H27N3O2/c1-5-16-13(3)15-9-12(2)8-14(18(15)20-16)10-19-17(23)11-21(4)6-7-22/h8-9,20,22H,5-7,10-11H2,1-4H3,(H,19,23)
• InChIKey: HNTMIRLNNHVICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(2-hydroxyethyl)(methyl)amino]acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(2-hydroxyethyl)(methyl)amino]acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(2-hydroxyethyl)(methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 15.3813715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.21618614
• LogD (pH = 7.4): 1.7342526
• Log P: 1.9669458
• 摩尔折射率: 94.5391 cm^3
• 极化性: 37.073467 Å^3
• 极化表面积: 68.36 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: 3
• Log P: 2.81
• LOG S: -3.92
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7