({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 865194
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1cn(cc1)CCOc1c(CN(CC2OCCCC2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCCn1cncc1)CC1CCCCO1
• InChI: InChI=1S/C19H27N3O2/c1-21(15-18-7-4-5-12-23-18)14-17-6-2-3-8-19(17)24-13-11-22-10-9-20-16-22/h2-3,6,8-10,16,18H,4-5,7,11-15H2,1H3
• InChIKey: VLUNLCHZMAABDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: ({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38916498
• LogD (pH = 7.4): 1.8279083
• Log P: 2.527056
• 摩尔折射率: 95.8601 cm^3
• 极化性: 37.234653 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.09
• LOG S: -2.38
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8