5-methoxy-1-methyl-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

• ChemBase编号: 451089
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H23N5O2/c1-21-6-8-23(9-7-21)12-17-19-18(25-20-17)16-11-13-10-14(24-3)4-5-15(13)22(16)2/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: CXZWPUOGUWPZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}indole
• 别名: 5-methoxy-1-methyl-2-{3-[(4-methyl-1-piperazinyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.032330878
• LogD (pH = 7.4): 1.6640438
• Log P: 2.1090136
• 摩尔折射率: 108.2031 cm^3
• 极化性: 38.576626 Å^3
• 极化表面积: 59.56 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.95
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 4