5-methoxy-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 687335
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H19N3O2S/c1-24(12-16-13-27-20(22-16)14-6-4-3-5-7-14)21(25)19-11-15-10-17(26-2)8-9-18(15)23-19/h3-11,13,23H,12H2,1-2H3
• InChIKey: GHQRPTZVDPVJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.653381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6217303
• LogD (pH = 7.4): 3.6218348
• Log P: 3.621838
• 摩尔折射率: 116.7574 cm^3
• 极化性: 42.218792 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5