[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](1H-indol-7-ylmethyl)methylamine

• ChemBase编号: 855608
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(noc1C1CCCC1)CN(Cc1c2[nH]ccc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1[nH]cc2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H22N4O/c1-22(11-15-8-4-7-13-9-10-19-17(13)15)12-16-20-18(23-21-16)14-5-2-3-6-14/h4,7-10,14,19H,2-3,5-6,11-12H2,1H3
• InChIKey: XEWMLBAEVXRQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](1H-indol-7-ylmethyl)methylamine
• IUPAC传统名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](1H-indol-7-ylmethyl)methylamine
• 别名: 1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-(1H-indol-7-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 16.126259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1798728
• LogD (pH = 7.4): 3.7874722
• Log P: 3.8047185
• 摩尔折射率: 91.4685 cm^3
• 极化性: 35.688576 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.24
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5