N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 558677
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1)C)C
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccccn1)C
• InChI: InChI=1S/C28H32N4O2/c1-20-21(2)30-27-25(20)12-8-13-26(27)28(33)32(19-23-10-5-6-14-29-23)18-22-9-7-11-24(17-22)34-16-15-31(3)4/h5-14,17,30H,15-16,18-19H2,1-4H3
• InChIKey: ZAIBBHUBSLBZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-2,3-dimethyl-N-(2-pyridinylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.07662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1711553
• LogD (pH = 7.4): 2.8742187
• Log P: 4.256702
• 摩尔折射率: 137.2356 cm^3
• 极化性: 53.472054 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.66
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8