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

• ChemBase编号: 794039
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(noc1C)CN1CCN(Cc2cc3c(n(cc3)CC)cc2)CC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H25N5O/c1-3-24-7-6-17-12-16(4-5-18(17)24)13-22-8-10-23(11-9-22)14-19-20-15(2)25-21-19/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: DICNRCSUCWZRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43877923
• LogD (pH = 7.4): 2.1603642
• Log P: 2.6617556
• 摩尔折射率: 100.5627 cm^3
• 极化性: 38.974323 Å^3
• 极化表面积: 50.33 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: 1.81
• LOG S: -2.21
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5