[2-(dimethyl-1,2-oxazol-4-yl)ethyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 596526
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n[nH]c2c1CCCC2)CN(CCc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CCc1c(C)noc1C
• InChI: InChI=1S/C16H24N4O/c1-11-13(12(2)21-19-11)8-9-20(3)10-16-14-6-4-5-7-15(14)17-18-16/h4-10H2,1-3H3,(H,17,18)
• InChIKey: VTMYBPMXFKEUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethyl-1,2-oxazol-4-yl)ethyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [2-(dimethyl-1,2-oxazol-4-yl)ethyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.422833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5486256
• LogD (pH = 7.4): 2.0228014
• Log P: 2.2252576
• 摩尔折射率: 85.8304 cm^3
• 极化性: 31.5315 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: 1.47
• LOG S: -3.1
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5