5-hydroxy-N,1,2-trimethyl-N-(quinolin-5-ylmethyl)-1H-indole-3-carboxamide

• ChemBase编号: 441072
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N(Cc1cccc3c1cccn3)C)c(n2C)C
• InChI: InChI=1S/C22H21N3O2/c1-14-21(18-12-16(26)9-10-20(18)25(14)3)22(27)24(2)13-15-6-4-8-19-17(15)7-5-11-23-19/h4-12,26H,13H2,1-3H3
• InChIKey: MRGCRVPYCGEKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N,1,2-trimethyl-N-(quinolin-5-ylmethyl)-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-N,1,2-trimethyl-N-(quinolin-5-ylmethyl)indole-3-carboxamide
• 别名: 5-hydroxy-N,1,2-trimethyl-N-(5-quinolinylmethyl)-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3536732
• LogD (pH = 7.4): 3.3681495
• Log P: 3.3718002
• 摩尔折射率: 106.5775 cm^3
• 极化性: 42.441784 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3