N-[(3-hydroxyphenyl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 787058
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C20H22N2O2/c1-12-8-9-13(2)18-17(12)14(3)19(21-18)20(24)22(4)11-15-6-5-7-16(23)10-15/h5-10,21,23H,11H2,1-4H3
• InChIKey: FRSZEGRSDZVSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxyphenyl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3-hydroxyphenyl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-(3-hydroxybenzyl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.41467
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2511206
• LogD (pH = 7.4): 4.2470193
• Log P: 4.2511735
• 摩尔折射率: 97.6109 cm^3
• 极化性: 37.56518 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.03
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3