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

• ChemBase编号: 581322
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(noc2c1CCCC2)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)CCn1cncc1
• InChI: InChI=1S/C14H20N4O/c1-17(8-9-18-7-6-15-11-18)10-13-12-4-2-3-5-14(12)19-16-13/h6-7,11H,2-5,8-10H2,1H3
• InChIKey: BLLURIVMNXRBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44814733
• LogD (pH = 7.4): 1.2932439
• Log P: 1.4839346
• 摩尔折射率: 74.9747 cm^3
• 极化性: 28.01449 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.6
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5