2-{[(1-ethyl-1H-indol-6-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 763199
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: C(=O)(C(N(Cc1cc2n(ccc2cc1)CC)C)C)N(C)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C17H25N3O/c1-6-20-10-9-15-8-7-14(11-16(15)20)12-19(5)13(2)17(21)18(3)4/h7-11,13H,6,12H2,1-5H3
• InChIKey: IEUYRTCMIRXVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-indol-6-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(1-ethylindol-6-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(1-ethyl-1H-indol-6-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.11585107
• LogD (pH = 7.4): 1.816309
• Log P: 2.2810457
• 摩尔折射率: 87.5266 cm^3
• 极化性: 34.79927 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.53
• LOG S: -3.46
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5