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

• ChemBase编号: 599669
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1cc2c(n1C)ccc(c2)OC)C
• InChI: InChI=1S/C18H22N4O4/c1-21(11-17-19-16(20-26-17)7-8-24-3)18(23)15-10-12-9-13(25-4)5-6-14(12)22(15)2/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: FEROHGSVNZPDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4422492
• LogD (pH = 7.4): 1.4422492
• Log P: 1.4422492
• 摩尔折射率: 97.5866 cm^3
• 极化性: 37.193798 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.13
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7