3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 463166
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)Cc1sccc1C)C
• InChI: InChI=1S/C21H27N3O2S/c1-14-5-6-18-16(11-14)17(20(22-18)21(25)26)12-24(9-8-23(3)4)13-19-15(2)7-10-27-19/h5-7,10-11,22H,8-9,12-13H2,1-4H3,(H,25,26)
• InChIKey: FUOUXEZLHUGDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}methyl)-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2693257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2718799
• LogD (pH = 7.4): 1.5358412
• Log P: 1.5304604
• 摩尔折射率: 112.4249 cm^3
• 极化性: 43.73448 Å^3
• 极化表面积: 59.57 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.85
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 8