3-{[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 355158
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(Cc1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C16H23N3O/c1-11-12(2)18-16-13(6-5-7-14(11)16)10-19(4)9-8-15(20)17-3/h5-7,18H,8-10H2,1-4H3,(H,17,20)
• InChIKey: IWFCXZZPMQVDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)amino}-N-methylpropanamide
• 别名: 3-[[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)amino]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.041895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.4205139
• LogD (pH = 7.4): 0.08398964
• Log P: 1.8581167
• 摩尔折射率: 83.381 cm^3
• 极化性: 32.874657 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: 1.96
• LOG S: -2.87
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5