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

• ChemBase编号: 780187
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(c(ncc1)c1cc(CN2CCOCC2)ccc1)C(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(n1ccnc1c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C20H24N4OS/c1-15-14-26-20(22-15)16(2)24-7-6-21-19(24)18-5-3-4-17(12-18)13-23-8-10-25-11-9-23/h3-7,12,14,16H,8-11,13H2,1-2H3
• InChIKey: RMMDWZPFYUGHDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1149156
• LogD (pH = 7.4): 2.8466332
• Log P: 2.982685
• 摩尔折射率: 114.8617 cm^3
• 极化性: 40.824608 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5