(1H-indol-4-ylmethyl)(methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 468502
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(noc1C(C)C)CN(Cc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cc[nH]2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H20N4O/c1-11(2)16-18-15(19-21-16)10-20(3)9-12-5-4-6-14-13(12)7-8-17-14/h4-8,11,17H,9-10H2,1-3H3
• InChIKey: RKBXPRUJRXNXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-4-ylmethyl)(methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: (1H-indol-4-ylmethyl)[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: (1H-indol-4-ylmethyl)[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 16.340807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6861405
• LogD (pH = 7.4): 3.4101777
• Log P: 3.4346743
• 摩尔折射率: 84.0687 cm^3
• 极化性: 32.73361 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: 2.64
• LOG S: -2.52
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5