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

• ChemBase编号: 568371
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H24N4O2/c1-22-8-6-13(7-9-22)10-18-20-19(25-21-18)17-12-14-11-15(24-3)4-5-16(14)23(17)2/h4-5,11-13H,6-10H2,1-3H3
• InChIKey: JNSYMQWSAVJCTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16469233
• LogD (pH = 7.4): 1.543481
• Log P: 3.007002
• 摩尔折射率: 109.0254 cm^3
• 极化性: 38.81614 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.98
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4