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

• ChemBase编号: 662095
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(c(c(c2c1cccc2)CN(CCC(c1ccccc1)O)C)C)CC(=O)N
• Canonical SMILES: CN(Cc1c(C)n(c2c1cccc2)CC(=O)N)CCC(c1ccccc1)O
• InChI: InChI=1S/C22H27N3O2/c1-16-19(18-10-6-7-11-20(18)25(16)15-22(23)27)14-24(2)13-12-21(26)17-8-4-3-5-9-17/h3-11,21,26H,12-15H2,1-2H3,(H2,23,27)
• InChIKey: XBANBCNULWPACY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0661548
• LogD (pH = 7.4): 0.35729608
• Log P: 2.2617805
• 摩尔折射率: 109.0809 cm^3
• 极化性: 43.16234 Å^3
• 极化表面积: 71.49 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: 2.91
• LOG S: -4.35
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 8