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

• ChemBase编号: 374493
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(noc2c1CCCC2)CN(Cc1c(OCCn2cncc2)cccc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H26N4O2/c1-24(15-19-18-7-3-5-9-21(18)27-23-19)14-17-6-2-4-8-20(17)26-13-12-25-11-10-22-16-25/h2,4,6,8,10-11,16H,3,5,7,9,12-15H2,1H3
• InChIKey: FAEPCMIQNMXYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6616007
• LogD (pH = 7.4): 2.9516115
• Log P: 3.0507364
• 摩尔折射率: 106.0505 cm^3
• 极化性: 40.117615 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.32
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8