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

• ChemBase编号: 645204
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(c(c2c1cccc2)CNCCc1nc(no1)C(C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNCCc1onc(n1)C(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)13-25-16(5)18(17-8-6-7-9-19(17)25)12-22-11-10-20-23-21(15(3)4)24-26-20/h6-9,14-15,22H,10-13H2,1-5H3
• InChIKey: KHQWWENNDHUAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5800676
• LogD (pH = 7.4): 2.862239
• Log P: 4.8335047
• 摩尔折射率: 107.264 cm^3
• 极化性: 41.716194 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.44
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8