2-[3-({[(3,4-dimethylphenyl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 496316
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(c(c(c2c1cccc2)CNCc1cc(c(cc1)C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25N3O/c1-14-8-9-17(10-15(14)2)11-23-12-19-16(3)24(13-21(22)25)20-7-5-4-6-18(19)20/h4-10,23H,11-13H2,1-3H3,(H2,22,25)
• InChIKey: XMKMZVAOEAYQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(3,4-dimethylphenyl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[(3,4-dimethylphenyl)methyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-(3-{[(3,4-dimethylbenzyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.241552
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3229425
• LogD (pH = 7.4): 1.5100751
• Log P: 3.4759507
• 摩尔折射率: 103.0407 cm^3
• 极化性: 40.57961 Å^3
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.35
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 6