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

• ChemBase编号: 836963
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc2c(n1C)cc(cc2)OC)C
• InChI: InChI=1S/C17H20N4O3/c1-5-15-18-19-16(24-15)10-20(2)17(22)14-8-11-6-7-12(23-4)9-13(11)21(14)3/h6-9H,5,10H2,1-4H3
• InChIKey: SDONXAVCOKUWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.958686
• LogD (pH = 7.4): 0.95868605
• Log P: 0.95868605
• 摩尔折射率: 91.1865 cm^3
• 极化性: 34.6441 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5