N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,1-dimethyl-1H-indole-6-carboxamide

• ChemBase编号: 661280
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1cc2n(ccc2cc1)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C16H18N4O2/c1-4-14-17-18-15(22-14)10-20(3)16(21)12-6-5-11-7-8-19(2)13(11)9-12/h5-9H,4,10H2,1-3H3
• InChIKey: ISBITNXMMJBRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,1-dimethyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,1-dimethylindole-6-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,1-dimethyl-1H-indole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.196356
• LogD (pH = 7.4): 1.1963562
• Log P: 1.1963562
• 摩尔折射率: 84.8458 cm^3
• 极化性: 32.112675 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.98
• LOG S: -2.21
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4