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

• ChemBase编号: 788851
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN1CCCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CCCC1)C
• InChI: InChI=1S/C19H27N3O/c1-4-17-14(3)16-10-13(2)9-15(19(16)21-17)11-20-18(23)12-22-7-5-6-8-22/h9-10,21H,4-8,11-12H2,1-3H3,(H,20,23)
• InChIKey: CMZRPAUIMHLTDU-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-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.856506
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6374624
• LogD (pH = 7.4): 2.3962567
• Log P: 3.0628452
• 摩尔折射率: 95.7878 cm^3
• 极化性: 37.592342 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.47
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5