5-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 612163
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C)C
• InChI: InChI=1S/C20H22ClN3O/c1-23(2)11-12-24(3)20(25)19-18(14-7-5-4-6-8-14)16-13-15(21)9-10-17(16)22-19/h4-10,13,22H,11-12H2,1-3H3
• InChIKey: QQAYRQLUXBWNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.28407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.70524883
• LogD (pH = 7.4): 2.4605594
• Log P: 3.559916
• 摩尔折射率: 103.8539 cm^3
• 极化性: 41.9751 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.39
• LOG S: -3.84
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5