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

• ChemBase编号: 734172
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-24-18-9-8-17(26-2)10-15(18)11-19(24)20(25)22-12-16-13-27-21(23-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,22,25)
• InChIKey: DFHCWORXIYMULZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.697164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9049358
• LogD (pH = 7.4): 2.9049368
• Log P: 2.9049368
• 摩尔折射率: 112.2584 cm^3
• 极化性: 40.341164 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5