[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 637311
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(Cc1nc(no1)C)C
• Canonical SMILES: CN(Cc1cccc2c1[nH]c(c2C)C)Cc1onc(n1)C
• InChI: InChI=1S/C16H20N4O/c1-10-11(2)17-16-13(6-5-7-14(10)16)8-20(4)9-15-18-12(3)19-21-15/h5-7,17H,8-9H2,1-4H3
• InChIKey: KBZHQESNBLDIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(2,3-dimethyl-1H-indol-7-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.269531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6436639
• LogD (pH = 7.4): 2.8196378
• Log P: 2.9053748
• 摩尔折射率: 85.0582 cm^3
• 极化性: 32.573578 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.56
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4