N,3,5,7-tetramethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 824956
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C18H21N3O2/c1-10-6-11(2)16-15(7-10)13(4)17(19-16)18(22)21(5)9-14-8-12(3)20-23-14/h6-8,19H,9H2,1-5H3
• InChIKey: JESLIDQWIYCTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.052412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.970651
• LogD (pH = 7.4): 2.9706552
• Log P: 2.9706554
• 摩尔折射率: 91.541 cm^3
• 极化性: 34.677845 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.72
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3