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

• ChemBase编号: 474588
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(c(c2c1cccc2)CNCCCc1c(O)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCc1ccccc1O
• InChI: InChI=1S/C21H25N3O2/c1-15-18(13-23-12-6-8-16-7-2-5-11-20(16)25)17-9-3-4-10-19(17)24(15)14-21(22)26/h2-5,7,9-11,23,25H,6,8,12-14H2,1H3,(H2,22,26)
• InChIKey: YAMCKYRHGBGATC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.536731
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3440064
• LogD (pH = 7.4): 0.2982207
• Log P: 2.3504715
• 摩尔折射率: 104.2952 cm^3
• 极化性: 41.227234 Å^3
• 极化表面积: 80.28 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: 3
• Log P: 2.82
• LOG S: -3.59
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 8