[2-(1H-indol-1-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 517419
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1(ccc2c1cccc2)CCN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H19N3O/c1-13-11-15(20-17-13)12-18(2)9-10-19-8-7-14-5-3-4-6-16(14)19/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: CRLBKQRPEAEYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-1-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [2-(indol-1-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 2-(1H-indol-1-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.1846539
• LogD (pH = 7.4): 1.9138004
• Log P: 2.454718
• 摩尔折射率: 80.5839 cm^3
• 极化性: 31.704187 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.6
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5