N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

• ChemBase编号: 319782
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N(CCC(c1ccccc1)O)C)c(n2C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-21(18-14-17(27-4)10-11-19(18)24(15)3)22(26)23(2)13-12-20(25)16-8-6-5-7-9-16/h5-11,14,20,25H,12-13H2,1-4H3
• InChIKey: KZJBWWKZNGJCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethylindole-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.789664
• LogD (pH = 7.4): 2.7896643
• Log P: 2.7896643
• 摩尔折射率: 107.9664 cm^3
• 极化性: 41.996315 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 6