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

• ChemBase编号: 651780
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C16H17N3O3/c1-10-6-13(22-18-10)9-19(2)16(20)15-8-11-7-12(21-3)4-5-14(11)17-15/h4-8,17H,9H2,1-3H3
• InChIKey: DRLFDYFQBOUEGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2727154
• LogD (pH = 7.4): 1.2727177
• Log P: 1.2727199
• 摩尔折射率: 82.8806 cm^3
• 极化性: 31.906292 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.69
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4