N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 438678
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: C(=O)(N(Cc1onc(c1)C)C)c1cc2[nH]ccc2cc1
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C15H15N3O2/c1-10-7-13(20-17-10)9-18(2)15(19)12-4-3-11-5-6-16-14(11)8-12/h3-8,16H,9H2,1-2H3
• InChIKey: OPCRPYCRHFLJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-indole-6-carboxamide
• 别名: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-1H-indole-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.55
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.5103856
• LogD (pH = 7.4): 1.5103899
• Log P: 1.51039
• 摩尔折射率: 76.5399 cm^3
• 极化性: 29.380238 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.054431
• 质子受体: 2