2-(3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 490492
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1(c(c(c2c1cccc2)CNC(CCCC(O)(C)C)C)C)CC(=O)N
• Canonical SMILES: CC(NCc1c(C)n(c2c1cccc2)CC(=O)N)CCCC(O)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-14(8-7-11-20(3,4)25)22-12-17-15(2)23(13-19(21)24)18-10-6-5-9-16(17)18/h5-6,9-10,14,22,25H,7-8,11-13H2,1-4H3,(H2,21,24)
• InChIKey: ULYGMNJRZWXEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-2-methylindol-1-yl)acetamide
• 别名: 2-(3-{[(5-hydroxy-1,5-dimethylhexyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.362326
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0571777
• LogD (pH = 7.4): -0.5002547
• Log P: 2.1701505
• 摩尔折射率: 102.2248 cm^3
• 极化性: 40.923386 Å^3
• 极化表面积: 80.28 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: 3
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 9