[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)methylamine

• ChemBase编号: 792580
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nc(sc1C)C)C(N(Cc1ccc(cc1)OCCn1cncc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H26N4OS/c1-15(20-16(2)26-17(3)22-20)23(4)13-18-5-7-19(8-6-18)25-12-11-24-10-9-21-14-24/h5-10,14-15H,11-13H2,1-4H3
• InChIKey: XEXFLRIFXUJNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1808096
• LogD (pH = 7.4): 3.1655452
• Log P: 3.4663258
• 摩尔折射率: 106.2941 cm^3
• 极化性: 40.789417 Å^3
• 极化表面积: 43.18 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: 3.03
• LOG S: -3.48
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8