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

• ChemBase编号: 731683
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(c(c(c2c1cccc2)CNCCNC(=O)C)C)CC(=O)N
• Canonical SMILES: CC(=O)NCCNCc1c2ccccc2n(c1C)CC(=O)N
• InChI: InChI=1S/C16H22N4O2/c1-11-14(9-18-7-8-19-12(2)21)13-5-3-4-6-15(13)20(11)10-16(17)22/h3-6,18H,7-10H2,1-2H3,(H2,17,22)(H,19,21)
• InChIKey: CDJWSYCHSZZENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.784593
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.3536057
• LogD (pH = 7.4): -2.0017014
• Log P: -0.2535025
• 摩尔折射率: 85.7393 cm^3
• 极化性: 34.122196 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.78
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7