N-(3-hydroxy-3-phenylpropyl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 781579
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C22H26N2O2/c1-14-10-11-15(2)20-19(14)16(3)21(23-20)22(26)24(4)13-12-18(25)17-8-6-5-7-9-17/h5-11,18,23,25H,12-13H2,1-4H3
• InChIKey: GKKORXLOIWXBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.007858
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9843633
• LogD (pH = 7.4): 3.9843633
• Log P: 3.9843636
• 摩尔折射率: 106.4579 cm^3
• 极化性: 41.271156 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5