({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 614385
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nccs1)C(N(Cc1c(OCCCCn2cncc2)cccc1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1ccccc1OCCCCn1cncc1
• InChI: InChI=1S/C20H26N4OS/c1-17(20-22-10-14-26-20)23(2)15-18-7-3-4-8-19(18)25-13-6-5-11-24-12-9-21-16-24/h3-4,7-10,12,14,16-17H,5-6,11,13,15H2,1-2H3
• InChIKey: FYGFHZALJONDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: ({2-[4-(imidazol-1-yl)butoxy]phenyl}methyl)(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{2-[4-(1H-imidazol-1-yl)butoxy]benzyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.728189
• LogD (pH = 7.4): 3.1503556
• Log P: 3.2664173
• 摩尔折射率: 106.1563 cm^3
• 极化性: 40.95495 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.17
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10