2-[3-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 490374
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(c(c2c1cccc2)CNCCCn1c(ncc1)CC)C)CC(=O)N
• Canonical SMILES: CCc1nccn1CCCNCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C20H27N5O/c1-3-20-23-10-12-24(20)11-6-9-22-13-17-15(2)25(14-19(21)26)18-8-5-4-7-16(17)18/h4-5,7-8,10,12,22H,3,6,9,11,13-14H2,1-2H3,(H2,21,26)
• InChIKey: KGXIKFMWBGHIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[3-(2-ethylimidazol-1-yl)propyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.32305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.696974
• LogD (pH = 7.4): -1.1787245
• Log P: 1.5151219
• 摩尔折射率: 104.2192 cm^3
• 极化性: 41.022114 Å^3
• 极化表面积: 77.87 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.57
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 9