2-[3-({[2-(dimethylamino)-1-phenylethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 865822
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1(c(c(c2c1cccc2)CNC(CN(C)C)c1ccccc1)C)CC(=O)N
• Canonical SMILES: CN(CC(c1ccccc1)NCc1c(C)n(c2c1cccc2)CC(=O)N)C
• InChI: InChI=1S/C22H28N4O/c1-16-19(18-11-7-8-12-21(18)26(16)15-22(23)27)13-24-20(14-25(2)3)17-9-5-4-6-10-17/h4-12,20,24H,13-15H2,1-3H3,(H2,23,27)
• InChIKey: ICUKYZBZAOOHKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.127474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6375255
• LogD (pH = 7.4): 0.816944
• Log P: 2.5275195
• 摩尔折射率: 110.6476 cm^3
• 极化性: 44.105755 Å^3
• 极化表面积: 63.29 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 8