2,3-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

• ChemBase编号: 704632
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1cc(OCCN3CCOCC3)ccc1)Cc1ncccc1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C30H34N4O3/c1-22-23(2)32-29-10-9-25(19-28(22)29)30(35)34(21-26-7-3-4-11-31-26)20-24-6-5-8-27(18-24)37-17-14-33-12-15-36-16-13-33/h3-11,18-19,32H,12-17,20-21H2,1-2H3
• InChIKey: NUBRARHUHOMGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• 别名: 2,3-dimethyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.12138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.83624
• LogD (pH = 7.4): 3.9658504
• Log P: 4.0382013
• 摩尔折射率: 146.3101 cm^3
• 极化性: 57.09041 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.45
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9