2-[3-({[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 375704
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1(c(c(c2c1cccc2)CNC(c1cnccc1)CC(C)(C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C23H30N4O/c1-16-19(18-9-5-6-10-21(18)27(16)15-22(24)28)14-26-20(12-23(2,3)4)17-8-7-11-25-13-17/h5-11,13,20,26H,12,14-15H2,1-4H3,(H2,24,28)
• InChIKey: ZOLHCKDNXYJQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-(3-{[(3,3-dimethyl-1-pyridin-3-ylbutyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.989887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.070297584
• LogD (pH = 7.4): 1.341049
• Log P: 3.2021677
• 摩尔折射率: 113.3689 cm^3
• 极化性: 45.34412 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.13
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 8